atom_sequences stringlengths 2 71 | cif_symmetrized stringlengths 700 1.64k | crystal_text_llm stringlengths 38 512 | composition stringlengths 2 13 | slices stringlengths 28 1.4k | cif_p1 stringlengths 605 1.59k | zmatrix stringlengths 2 536 | mbid stringlengths 17 17 | local_env stringlengths 14 1.59k ⌀ | atom_sequences_plusplus stringlengths 25 98 | robocrys_rep stringlengths 203 15k |
|---|---|---|---|---|---|---|---|---|---|---|
Ti Al | data_TiAl
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.82
_cell_length_b 2.82
_cell_length_c 4.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 32.42
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.5 0.5 0.5 1.0
Al Al1 1 0.0 0.0 0.0 1.0
| 2.8 2.8 4.1
90 90 90
Ti
0.50 0.50 0.50
Al
0.00 0.00 0.00 | AlTi | Ti Al 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o | data_TiAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82
_cell_length_b 2.82
_cell_length_c 4.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 32.42
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti1 1 0.5 0.5 0.5 1.0
Al Al0 1 0.0 0.0 0.0 1.0
| Ti
Al 1 2.8 | mb-log-gvrh-00006 | P4/mmm
Al (1a) [Ti@@]123[Ti@]45[Al]673[Al]389%10[Al]%11%122[Ti@]21[Ti@@]14[Al]453[Ti@@]37[Ti]69%12[Ti@@]5%11[Al]821[Ti]%10435
Ti (1d) [Ti]1234[Al@@]56[Al@]73[Ti]389[Al@@]%102[Al@]21[Ti]1%115[Ti]5%1243[Al]38%10[Al@]2%11[Ti]2%123[Al@@]61[Al]7952 | Ti Al 2.82 2.82 4.06 90 90 90 | TiAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to four equivalent Ti(1) and eight equivalent Al(1) atoms to form TiTi4Al8 cuboctahedra that share corners with twelve equivalent Ti(1)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Ti8Al4 cuboctahedra, faces with eight equivalent Al(1)Ti8Al4 cuboctahedra, and faces with ten equivalent Ti(1)Ti4Al8 cuboctahedra. All Ti(1)-Ti(1) bond lengths are 2.82 Å. All Ti(1)-Al(1) bond lengths are 2.85 Å. Al(1) is bonded to eight equivalent Ti(1) and four equivalent Al(1) atoms to form AlTi8Al4 cuboctahedra that share corners with twelve equivalent Al(1)Ti8Al4 cuboctahedra, edges with eight equivalent Al(1)Ti8Al4 cuboctahedra, edges with sixteen equivalent Ti(1)Ti4Al8 cuboctahedra, faces with eight equivalent Ti(1)Ti4Al8 cuboctahedra, and faces with ten equivalent Al(1)Ti8Al4 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.82 Å. |
Mg Mg S S O O O O O O O O | data_MgSO4
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 5.22
_cell_length_b 8.01
_cell_length_c 6.61
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural MgSO4
_chemical_formula_sum 'Mg4 S4 O16'
_cell_volume 276.46
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.0 0.0 0.0 1.0
S S1 4 0.0 0.35 0.25 1.0
O O2 8 0.0 0.25 0.07 1.0
O O3 8 0.23 0.46 0.25 1.0
| 4.8 4.8 6.6
90 90 113
Mg
0.00 0.00 0.00
Mg
0.00 0.00 0.50
S
0.35 0.65 0.75
S
0.65 0.35 0.25
O
0.22 0.31 0.75
O
0.78 0.69 0.25
O
0.31 0.22 0.25
O
0.69 0.78 0.75
O
0.25 0.75 0.93
O
0.75 0.25 0.43
O
0.75 0.25 0.07
O
0.25 0.75 0.57 | Mg2O8S2 | Mg Mg S S O O O O O O O O 0 7 - - - 0 5 - - o 0 10 - o o 0 8 o - - 0 4 o o - 0 6 o o o 1 5 - - o 1 7 - - o 1 9 - o o 1 11 o - o 1 6 o o o 1 4 o o o 2 11 o o o 2 8 o o o 2 4 o o o 2 7 o o o 3 6 o o o 3 5 o o o 3 10 o o o 3 9 o o o | data_MgSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78
_cell_length_b 4.78
_cell_length_c 6.61
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 113.82
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSO4
_chemical_formula_sum 'Mg2 S2 O8'
_cell_volume 138.23
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg8 1 0.0 0.0 0.0 1.0
Mg Mg9 1 0.0 0.0 0.5 1.0
S S10 1 0.35 0.65 0.75 1.0
S S11 1 0.65 0.35 0.25 1.0
O O0 1 0.22 0.31 0.75 1.0
O O1 1 0.78 0.69 0.25 1.0
O O2 1 0.31 0.22 0.25 1.0
O O3 1 0.69 0.78 0.75 1.0
O O4 1 0.25 0.75 0.93 1.0
O O5 1 0.75 0.25 0.43 1.0
O O6 1 0.75 0.25 0.07 1.0
O O7 1 0.25 0.75 0.57 1.0
| Mg
Mg 1 3.3
S 2 3.3 1 120
S 2 3.3 1 60 3 -50
O 3 1.5 2 32 4 -116
O 4 1.5 3 70 5 -180
O 4 1.5 1 32 2 -21
O 3 1.5 5 108 6 -59
O 3 1.5 5 109 8 -118
O 4 1.5 7 109 6 118
O 4 1.5 7 109 6 -118
O 3 1.5 5 109 8 118 | mb-log-gvrh-00010 | Cmcm
Mg (2a) [O][Mg][O].[O].[O].[O].[O]
S (2c) [O]S(=O)(=O)[O]
O (4f) [Mg]O[S]
O (4g) O=S | Mg Mg S S O O O O O O O O 4.78 4.78 6.61 90 90 113 | MgSO4 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Mg(1)O6 octahedra. Both Mg(1)-O(1) bond lengths are 2.06 Å. All Mg(1)-O(2) bond lengths are 2.20 Å. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. Both S(1)-O(1) bond lengths are 1.43 Å. Both S(1)-O(2) bond lengths are 1.49 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one S(1) atom. |
Cu Cu B B Se Se Se Se | data_CuBSe2
_symmetry_space_group_name_H-M I-42d
_cell_length_a 5.33
_cell_length_b 5.33
_cell_length_c 9.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 122
_chemical_formula_structural CuBSe2
_chemical_formula_sum 'Cu4 B4 Se8'
_cell_volume 275.92
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y+1/2, -z+1/4'
6 'y, x+1/2, z+1/4'
7 '-x, y+1/2, -z+1/4'
8 '-y, -x+1/2, z+1/4'
9 'x+1/2, y+1/2, z+1/2'
10 'y+1/2, -x+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 '-y+1/2, x+1/2, -z+1/2'
13 'x+1/2, -y, -z+3/4'
14 'y+1/2, x, z+3/4'
15 '-x+1/2, y, -z+3/4'
16 '-y+1/2, -x, z+3/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 4 0.0 0.0 0.0 1.0
B B1 4 0.0 0.0 0.5 1.0
Se Se2 8 0.2 0.25 0.62 1.0
| 5.3 5.3 6.2
115 115 89
Cu
0.00 0.00 0.00
Cu
0.25 0.75 0.50
B
0.50 0.50 0.00
B
0.75 0.25 0.50
Se
0.83 0.87 0.25
Se
0.42 0.38 0.25
Se
0.63 0.17 0.75
Se
0.12 0.58 0.75 | B2Cu2Se4 | Cu Cu B B Se Se Se Se 0 4 - - o 0 6 - o - 0 7 o - - 0 5 o o o 1 7 o o o 1 4 - o o 1 5 o o o 1 6 o + o 2 5 o o o 2 7 o o - 2 6 o o - 2 4 o o o 3 6 o o o 3 5 o o o 3 4 o - o 3 7 + o o | data_CuBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33
_cell_length_b 5.33
_cell_length_c 6.15
_cell_angle_alpha 115.69
_cell_angle_beta 115.69
_cell_angle_gamma 89.94
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBSe2
_chemical_formula_sum 'Cu2 B2 Se4'
_cell_volume 137.96
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.0 0.0 0.0 1.0
Cu Cu1 1 0.25 0.75 0.5 1.0
B B2 1 0.5 0.5 0.0 1.0
B B3 1 0.75 0.25 0.5 1.0
Se Se4 1 0.83 0.87 0.25 1.0
Se Se5 1 0.42 0.38 0.25 1.0
Se Se6 1 0.63 0.17 0.75 1.0
Se Se7 1 0.12 0.58 0.75 1.0
| Cu
Cu 1 3.6
B 2 3.6 1 63
B 3 3.6 1 59 2 76
Se 3 2.1 2 89 4 -95
Se 3 2.1 4 31 2 -34
Se 4 2.1 6 110 1 -56
Se 2 2.4 7 56 6 147 | mb-log-gvrh-00040 | I-42d
Cu (2a) [Se][Cu]([Se])([Se])[Se]
B (2b) [Se][B]([Se])([Se])[Se]
Se (4d) [B][Se][B].[Cu].[Cu] | Cu Cu B B Se Se Se Se 5.33 5.33 6.15 115 115 89 | CuBSe4 crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent B(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.39 Å. B(1) is bonded to four equivalent Se(1) atoms to form BSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra. All B(1)-Se(1) bond lengths are 2.07 Å. Se(1) is bonded in a distorted single-bond geometry to one Cu(1), one B(1), and one Se(1) atom. The Se(1)-Se(1) bond length is 0.10 Å. |
Er Er Er Er F F F F F F F F F F F F | data_ErF3
_symmetry_space_group_name_H-M Pnma
_cell_length_a 6.13
_cell_length_b 6.85
_cell_length_c 4.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural ErF3
_chemical_formula_sum 'Er4 F12'
_cell_volume 199.19
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 4 0.14 0.75 0.54 1.0
F F1 8 0.16 0.06 0.35 1.0
F F2 4 0.04 0.25 0.87 1.0
| 4.7 6.1 6.9
90 90 90
Er
0.96 0.64 0.75
Er
0.46 0.86 0.25
Er
0.54 0.14 0.75
Er
0.04 0.36 0.25
F
0.35 0.16 0.44
F
0.85 0.34 0.56
F
0.15 0.66 0.06
F
0.65 0.84 0.94
F
0.63 0.54 0.25
F
0.13 0.96 0.75
F
0.87 0.04 0.25
F
0.37 0.46 0.75
F
0.35 0.16 0.06
F
0.85 0.34 0.94
F
0.15 0.66 0.44
F
0.65 0.84 0.56 | Er4F12 | Er Er Er Er F F F F F F F F F F F F 0 5 o o o 0 13 o o o 0 15 o o o 0 7 o o o 0 11 + o o 0 14 + o o 0 6 + o + 0 9 + o o 1 6 o o o 1 14 o o o 1 12 o + o 1 4 o + o 1 7 o o - 1 15 o o o 1 8 o o o 1 10 o + o 2 9 o - o 2 4 o o o 2 12 o o + 2 11 o o o 2 15 o - o 2 7 o - o 2 5 o o o 2 13 o o o 3 13 - o - 3 10 - o o 3 5 - o o 3 8 - o o 3 12 o o o 3 4 o o o 3 6 o o o 3 14 o o o 4 10 - o o 4 10 o o o 4 9 o - o 4 5 - o o 4 5 o o o 4 15 o - o 4 12 o o o 4 8 o o o 4 11 o o o 5 8 o o o 5 11 o o o 5 11 + o o 5 10 o o o 5 9 + - o 5 14 + o o 5 13 o o o 6 13 - o - 6 8 - o o 6 8 o o o 6 9 o o - 6 7 - o - 6 7 o o - 6 10 - + o 6 11 o o - 6 14 o o o 7 11 o o o 7 8 o o + 7 9 o o o 7 9 + o o 7 12 o + + 7 15 o o o 7 10 o + + 8 14 o o o 8 14 + o o 8 13 o o - 8 15 o o o 8 12 o o o 9 15 - o o 9 15 o o o 9 14 o o o 9 12 o + + 9 13 - + o 10 15 o - o 10 12 o o o 10 12 + o o 10 13 o o - 10 14 + - o 11 12 o o + 11 13 - o o 11 13 o o o 11 14 o o o 11 15 o o o 12 13 - o - 12 13 o o - 14 15 - o o 14 15 o o o | data_ErF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74
_cell_length_b 6.13
_cell_length_c 6.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErF3
_chemical_formula_sum 'Er4 F12'
_cell_volume 199.19
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er12 1 0.96 0.64 0.75 1.0
Er Er13 1 0.46 0.86 0.25 1.0
Er Er14 1 0.54 0.14 0.75 1.0
Er Er15 1 0.04 0.36 0.25 1.0
F F0 1 0.35 0.16 0.44 1.0
F F1 1 0.85 0.34 0.56 1.0
F F2 1 0.15 0.66 0.06 1.0
F F3 1 0.65 0.84 0.94 1.0
F F4 1 0.63 0.54 0.25 1.0
F F5 1 0.13 0.96 0.75 1.0
F F6 1 0.87 0.04 0.25 1.0
F F7 1 0.37 0.46 0.75 1.0
F F8 1 0.35 0.16 0.06 1.0
F F9 1 0.85 0.34 0.94 1.0
F F10 1 0.15 0.66 0.44 1.0
F F11 1 0.65 0.84 0.56 1.0
| Er
Er 1 4.4
Er 1 3.7 2 88
Er 2 3.7 3 51 1 180
F 4 2.3 3 19 2 114
F 1 2.3 3 37 5 -45
F 4 2.3 2 37 5 -147
F 1 2.3 6 126 3 -42
F 2 2.2 6 31 7 -40
F 8 2.9 2 53 1 -161
F 6 2.8 5 62 9 -82
F 3 2.2 6 75 5 -82
F 4 2.3 5 67 11 23
F 1 2.3 3 37 6 -134
F 4 2.3 2 37 7 -134
F 1 2.3 2 19 8 -17 | mb-log-gvrh-00047 | Pnma
Er (4c) F[Er](F)(F)(F)(F)F.[F].[F]
F (4c) F[Er](F)(F)(F)F.F[Er](F)(F)F.[F].[F]
F (8d) F[Er](F)(F)F.F[Er](F)F.F[Er]F.[F] | Er Er Er Er F F F F F F F F F F F F 4.74 6.13 6.85 90 90 90 | ErF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. Er(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. There is one shorter (2.12 Å) and one longer (2.23 Å) Er(1)-F(2) bond length. All Er(1)-F(1) bond lengths are 2.31 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to three equivalent Er(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Er(1) atoms. |
Li Li Li Li Pd Pd O O O O O O | data_Li2PdO3
_symmetry_space_group_name_H-M C2/m
_cell_length_a 5.19
_cell_length_b 9.01
_cell_length_c 5.14
_cell_angle_alpha 90.0
_cell_angle_beta 109.29
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Li2PdO3
_chemical_formula_sum 'Li8 Pd4 O12'
_cell_volume 227.02
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 4 0.0 0.17 0.5 1.0
Li Li1 2 0.0 0.0 0.0 1.0
Li Li2 2 0.0 0.5 0.5 1.0
Pd Pd3 4 0.0 0.33 0.0 1.0
O O4 8 0.25 0.17 0.23 1.0
O O5 4 0.23 0.5 0.24 1.0
| 5.2 5.2 5.1
80 99 59
Li
0.50 0.50 0.50
Li
0.17 0.17 0.50
Li
0.83 0.83 0.50
Li
0.00 0.00 0.00
Pd
0.33 0.33 0.00
Pd
0.67 0.67 0.00
O
0.27 0.73 0.76
O
0.08 0.58 0.23
O
0.42 0.92 0.23
O
0.92 0.42 0.77
O
0.58 0.08 0.77
O
0.73 0.27 0.24 | Li4O6Pd2 | Li Li Li Li Pd Pd O O O O O O 0 10 o o o 0 7 o o o 0 6 o o o 0 11 o o o 0 9 o o o 0 8 o o o 1 6 o - o 1 11 - o o 1 9 - o o 1 8 o - o 1 10 o o o 1 7 o o o 2 9 o o o 2 8 o o o 2 10 o + o 2 7 + o o 2 6 + o o 2 11 o + o 3 7 o - o 3 10 - o - 3 11 - o o 3 6 o - - 3 8 o - o 3 9 - o - 4 8 o - o 4 9 - o - 4 7 o o o 4 10 o o - 4 11 o o o 4 6 o o - 5 11 o o o 5 6 o o - 5 8 o o o 5 9 o o - 5 7 + o o 5 10 o + - | data_Li2PdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.2
_cell_length_b 5.2
_cell_length_c 5.14
_cell_angle_alpha 80.5
_cell_angle_beta 99.5
_cell_angle_gamma 59.92
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PdO3
_chemical_formula_sum 'Li4 Pd2 O6'
_cell_volume 113.51
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.5 0.5 0.5 1.0
Li Li1 1 0.17 0.17 0.5 1.0
Li Li2 1 0.83 0.83 0.5 1.0
Li Li3 1 0.0 0.0 0.0 1.0
Pd Pd4 1 0.33 0.33 0.0 1.0
Pd Pd5 1 0.67 0.67 0.0 1.0
O O6 1 0.27 0.73 0.76 1.0
O O7 1 0.08 0.58 0.23 1.0
O O8 1 0.42 0.92 0.23 1.0
O O9 1 0.92 0.42 0.77 1.0
O O10 1 0.58 0.08 0.77 1.0
O O11 1 0.73 0.27 0.24 1.0
| Li
Li 1 3.0
Li 1 3.0 2 180
Li 2 3.0 1 121 3 0
Pd 2 3.0 1 60 4 0
Pd 3 3.0 1 60 5 0
O 1 2.1 2 90 3 -169
O 5 2.0 2 45 1 -58
O 6 2.0 3 45 1 58
O 3 2.1 1 47 7 85
O 2 2.1 1 47 7 -85
O 6 2.0 5 43 1 54 | mb-log-gvrh-00049 | C2/m
Li (1a) [Li][O].[O].[O].[O].[O].[O]
Li (1d) [Li][O].[O].[O].[O].[O].[O]
Pd (2g) [O][Pd]([O])([O])([O])([O])[O]
Li (2h) [Li][O].[O].[O].[O].[O].[O]
O (2i) [Pd]O[Pd].[Li][Li].[Li].[Li]
O (4j) [Li][Pd]O[Pd].[Li][Li].[Li] | Li Li Li Li Pd Pd O O O O O O 5.2 5.2 5.14 80 99 59 | Li2PdO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Pd(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Pd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Both Li(1)-O(2) bond lengths are 2.20 Å. There are two shorter (2.12 Å) and two longer (2.19 Å) Li(1)-O(1) bond lengths. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Pd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(2)-O(2) bond lengths are 2.15 Å. All Li(2)-O(1) bond lengths are 2.10 Å. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Pd(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Pd(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Li(3)-O(2) bond lengths are 2.07 Å. All Li(3)-O(1) bond lengths are 2.18 Å. Pd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form PdO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Pd(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Both Pd(1)-O(2) bond lengths are 2.08 Å. There are two shorter (2.02 Å) and two longer (2.04 Å) Pd(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Pd(1) atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Pd(1) atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. |
Rb Lu O O | data_RbLuO2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 3.42
_cell_length_b 3.42
_cell_length_c 19.58
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural RbLuO2
_chemical_formula_sum 'Rb3 Lu3 O6'
_cell_volume 198.22
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 3 0.0 0.0 0.0 1.0
Lu Lu1 3 -0.0 -0.0 0.5 1.0
O O2 6 0.0 0.0 0.22 1.0
| 6.8 6.8 6.8
29 29 29
Rb
0.00 0.00 0.00
Lu
0.50 0.50 0.50
O
0.78 0.78 0.78
O
0.22 0.22 0.22 | LuO2Rb | Rb Lu O O 0 3 o - o 0 3 - o o 0 3 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o | data_RbLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82
_cell_length_b 6.82
_cell_length_c 6.82
_cell_angle_alpha 29.03
_cell_angle_beta 29.03
_cell_angle_gamma 29.03
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLuO2
_chemical_formula_sum 'Rb1 Lu1 O2'
_cell_volume 66.07
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb2 1 0.0 0.0 0.0 1.0
Lu Lu3 1 0.5 0.5 0.5 1.0
O O0 1 0.78 0.78 0.78 1.0
O O1 1 0.22 0.22 0.22 1.0
| Rb
Lu 1 9.8
O 2 5.4 1 180
O 1 4.4 2 0 3 90 | mb-log-gvrh-00052 | R-3m
Rb (1a) [Rb]O[Rb].[Rb]O[Rb].[O][Rb].[O][Rb].[O][Rb].[O]
Lu (1b) [O][Lu]([O])([O])([O])([O])[O]
O (2c) [Lu]O[Lu].[Rb][Rb].[Rb].[Lu] | Rb Lu O O 6.82 6.82 6.82 29 29 29 | RbLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Rb(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Rb(1)-O(1) bond lengths are 2.97 Å. Lu(1) is bonded to six equivalent O(1) atoms to form edge-sharing LuO6 octahedra. All Lu(1)-O(1) bond lengths are 2.23 Å. O(1) is bonded in a 6-coordinate geometry to three equivalent Rb(1) and three equivalent Lu(1) atoms. |
Nb Nb As As As As | data_NbAs2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.45
_cell_length_b 3.42
_cell_length_c 7.88
_cell_angle_alpha 90.0
_cell_angle_beta 119.39
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural NbAs2
_chemical_formula_sum 'Nb4 As8'
_cell_volume 221.94
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 4 0.16 0.0 0.2 1.0
As As1 4 0.09 0.5 0.89 1.0
As As2 4 0.14 0.0 0.53 1.0
| 3.4 5.0 7.1
78 76 70
Nb
0.16 0.88 0.80
Nb
0.84 0.12 0.20
As
0.86 0.75 0.53
As
0.14 0.25 0.47
As
0.59 0.70 0.11
As
0.41 0.30 0.89 | As4Nb2 | Nb Nb As As As As 0 2 - o o 0 2 o o o 0 5 o o o 0 5 - + o 0 5 o + o 0 4 - o + 0 4 o o + 0 1 - + + 0 3 o + o 1 4 o - o 1 4 + - o 1 4 o o o 1 2 o - o 1 5 o o - 1 5 + o - 1 3 o o o 1 3 + o o 2 3 o + o 2 3 + o o 2 3 + + o 4 5 o o - 4 5 + o - 4 5 o + - | data_NbAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42
_cell_length_b 5.03
_cell_length_c 7.13
_cell_angle_alpha 78.79
_cell_angle_beta 76.14
_cell_angle_gamma 70.12
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAs2
_chemical_formula_sum 'Nb2 As4'
_cell_volume 110.97
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb4 1 0.16 0.88 0.8 1.0
Nb Nb5 1 0.84 0.12 0.2 1.0
As As0 1 0.86 0.75 0.53 1.0
As As1 1 0.14 0.25 0.47 1.0
As As2 1 0.59 0.7 0.11 1.0
As As3 1 0.41 0.3 0.89 1.0
| Nb
Nb 1 5.9
As 1 2.7 2 44
As 2 2.7 3 69 1 0
As 2 2.8 3 52 4 96
As 1 2.8 4 52 3 -96 | mb-log-gvrh-00057 | C2/m
As (2i) [As]1[As][Nb]2345[As][Nb]675[As][Nb@@]51[As][As][Nb]184[As]2[Nb]71([As]5)([As]36)[As]8
As (2i) [As][As]1[Nb]2[Nb]1[As][Nb][As]2
Nb (2i) [As][Nb]12[As][Nb]([As]1)([As]2)([As])([As])[As].[As] | Nb Nb As As As As 3.42 5.03 7.13 78 76 70 | NbAs2 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded in a 8-coordinate geometry to three equivalent As(2) and five equivalent As(1) atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) Nb(1)-As(2) bond length. There are two shorter (2.71 Å) and three longer (2.78 Å) Nb(1)-As(1) bond lengths. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to five equivalent Nb(1) atoms. In the second As site, As(2) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one As(2) atom. The As(2)-As(2) bond length is 2.45 Å. |
Ag Ag Ag Ag S S | data_Ag2S
_symmetry_space_group_name_H-M P2_1
_cell_length_a 4.35
_cell_length_b 5.9
_cell_length_c 5.91
_cell_angle_alpha 90.0
_cell_angle_beta 104.95
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 4
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 146.38
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 2 0.02 0.48 0.49 1.0
Ag Ag1 2 0.09 0.55 0.01 1.0
S S2 2 0.29 0.23 0.8 1.0
| 4.3 5.9 6.4
90 116 90
Ag
0.91 0.45 0.01
Ag
0.09 0.95 0.99
Ag
0.47 0.52 0.49
Ag
0.53 0.02 0.51
S
0.51 0.77 0.80
S
0.49 0.27 0.20 | Ag4S2 | Ag Ag Ag Ag S S 0 5 o o o 0 5 + o o 0 4 o o - 0 2 o o - 0 2 + o o 0 1 + - - 0 1 + o - 1 4 - o o 1 4 o o o 1 3 - + o 1 3 o + + 1 5 o + + 2 5 o o o 2 3 o o o 2 3 o + o 2 4 o o o 3 4 o - o 3 5 o o o | data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35
_cell_length_b 5.9
_cell_length_c 6.37
_cell_angle_alpha 90.0
_cell_angle_beta 116.28
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 146.38
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag2 1 0.91 0.45 0.01 1.0
Ag Ag3 1 0.09 0.95 0.99 1.0
Ag Ag4 1 0.47 0.52 0.49 1.0
Ag Ag5 1 0.53 0.02 0.51 1.0
S S0 1 0.51 0.77 0.8 1.0
S S1 1 0.49 0.27 0.2 1.0
| Ag
Ag 1 9.0
Ag 1 4.3 2 14
Ag 3 3.0 1 83 2 -171
S 3 2.4 2 22 4 -108
S 4 2.4 3 53 1 -24 | mb-log-gvrh-00071 | P2_1
Ag (2a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3
Ag (2a) [Ag][S@@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2
S (2a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34 | Ag Ag Ag Ag S S 4.35 5.9 6.37 90 116 90 | Ag2S crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a linear geometry to two equivalent S(1) atoms. There is one shorter (2.40 Å) and one longer (2.41 Å) Ag(1)-S(1) bond length. In the second Ag site, Ag(2) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. There are a spread of Ag(2)-S(1) bond distances ranging from 2.47-2.85 Å. S(1) is bonded in a 5-coordinate geometry to two equivalent Ag(1) and three equivalent Ag(2) atoms. |
Sr Sr Zn Zn Si Si | data_SrZnSi
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.32
_cell_length_b 4.32
_cell_length_c 9.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural SrZnSi
_chemical_formula_sum 'Sr2 Zn2 Si2'
_cell_volume 145.32
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 2 0.0 0.0 0.0 1.0
Zn Zn1 2 0.33 0.67 0.25 1.0
Si Si2 2 0.33 0.67 0.75 1.0
| 4.3 4.3 9.0
90 90 120
Sr
0.00 0.00 0.50
Sr
0.00 0.00 0.00
Zn
0.33 0.67 0.25
Zn
0.67 0.33 0.75
Si
0.67 0.33 0.25
Si
0.33 0.67 0.75 | Si2Sr2Zn2 | Sr Sr Zn Zn Si Si 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 5 - - - 1 5 o - - 1 5 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - - - 1 3 o o - 1 4 - o o 1 4 - - o 1 4 o o o 2 4 - o o 2 4 o o o 2 4 o + o 3 5 o o o 3 5 o - o 3 5 + o o | data_SrZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32
_cell_length_b 4.32
_cell_length_c 9.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnSi
_chemical_formula_sum 'Sr2 Zn2 Si2'
_cell_volume 145.32
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr4 1 0.0 0.0 0.5 1.0
Sr Sr5 1 0.0 0.0 0.0 1.0
Zn Zn2 1 0.33 0.67 0.25 1.0
Zn Zn3 1 0.67 0.33 0.75 1.0
Si Si0 1 0.67 0.33 0.25 1.0
Si Si1 1 0.33 0.67 0.75 1.0
| Sr
Sr 1 4.5
Zn 1 3.4 2 48
Zn 1 3.4 3 100 2 139
Si 3 2.5 1 68 2 -69
Si 4 2.5 1 68 3 70 | mb-log-gvrh-00077 | P6_3/mmc
Sr (2a) [Zn]1=[Si][Zn]=[Si][Zn]=[Si]1.[Sr][Si]1=[Zn][Si]=[Zn][Si]=[Zn]1
Zn (2c) [Sr][Si]1([Sr])([Sr])[Sr][Si@]23[Zn]1[Si]([Sr]2)[Sr]3
Si (2d) [Sr][Zn]1([Sr])[Sr][Zn@]23[Si@]1([Sr])[Zn]([Sr]2)[Sr]3 | Sr Sr Zn Zn Si Si 4.32 4.32 9.01 90 90 120 | Sr(ZnSi)3 crystallizes in the hexagonal P6_3/mmc space group. Sr(1) is bonded to six equivalent Zn(1) and six equivalent Si(1) atoms to form face-sharing SrZn6Si6 cuboctahedra. All Sr(1)-Zn(1) bond lengths are 3.34 Å. All Sr(1)-Si(1) bond lengths are 3.34 Å. Zn(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1) and two equivalent Zn(1) atoms. Both Zn(1)-Zn(1) bond lengths are 0.04 Å. Si(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1) and two equivalent Si(1) atoms. Both Si(1)-Si(1) bond lengths are 0.04 Å. |
Ba Ba Ba Na Na Na Bi Bi Bi | data_BaNaBi
_symmetry_space_group_name_H-M P-62m
_cell_length_a 8.74
_cell_length_b 8.74
_cell_length_c 5.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural BaNaBi
_chemical_formula_sum 'Ba3 Na3 Bi3'
_cell_volume 342.0
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 3 0.0 0.42 0.0 1.0
Na Na1 3 0.0 0.76 0.5 1.0
Bi Bi2 2 0.33 0.67 0.5 1.0
Bi Bi3 1 0.0 0.0 0.0 1.0
| 8.7 8.7 5.2
90 90 119
Ba
0.42 0.00 0.00
Ba
0.58 0.58 0.00
Ba
0.00 0.42 0.00
Na
0.76 0.00 0.50
Na
0.00 0.76 0.50
Na
0.24 0.24 0.50
Bi
0.00 0.00 0.00
Bi
0.33 0.67 0.50
Bi
0.67 0.33 0.50 | Ba3Bi3Na3 | Ba Ba Ba Na Na Na Bi Bi Bi 0 4 o - - 0 4 o - o 0 2 o - o 0 2 + o o 0 5 o o - 0 5 o o o 0 6 o o o 0 1 o o o 0 1 o - o 0 7 o - - 0 7 o - o 0 8 o o - 0 8 o o o 0 3 o o - 0 3 o o o 1 5 o o - 1 5 o o o 1 2 o o o 1 2 + o o 1 3 o + - 1 3 o + o 1 7 o o - 1 7 o o o 1 8 o o - 1 8 o o o 1 4 + o - 1 4 + o o 1 6 + + o 2 8 - o - 2 8 - o o 2 3 - o - 2 3 - o o 2 4 o o - 2 4 o o o 2 5 o o - 2 5 o o o 2 6 o o o 2 7 o o - 2 7 o o o 3 7 o - o 3 8 o o o 3 4 + - o 3 6 + o o 3 6 + o + 3 5 + o o 4 8 - o o 4 6 o + o 4 6 o + + 4 7 o o o 4 5 o + o 5 6 o o o 5 6 o o + 5 7 o o o 5 8 o o o | data_BaNaBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74
_cell_length_b 8.74
_cell_length_c 5.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaBi
_chemical_formula_sum 'Ba3 Na3 Bi3'
_cell_volume 342.0
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba3 1 0.42 0.0 0.0 1.0
Ba Ba4 1 0.58 0.58 0.0 1.0
Ba Ba5 1 0.0 0.42 0.0 1.0
Na Na0 1 0.76 0.0 0.5 1.0
Na Na1 1 0.0 0.76 0.5 1.0
Na Na2 1 0.24 0.24 0.5 1.0
Bi Bi6 1 0.0 0.0 0.0 1.0
Bi Bi7 1 0.33 0.67 0.5 1.0
Bi Bi8 1 0.67 0.33 0.5 1.0
| Ba
Ba 1 4.5
Ba 2 4.5 1 88
Na 1 4.0 2 101 3 -138
Na 3 4.0 2 101 1 138
Na 2 4.0 1 57 3 51
Bi 6 3.3 1 58 3 40
Bi 5 3.4 6 30 2 -41
Bi 4 3.4 6 30 2 41 | mb-log-gvrh-00090 | P-62m
Bi (1a) [Na][Bi]([Na])[Na].[Na][Na].[Na][Ba].[Ba].[Ba]
Bi (2d) [Na][Bi]([Na])[Na].[Ba][Ba][Ba].[Ba][Ba].[Ba]
Ba (3f) [Na][Bi]([Na])[Na].[Na][Bi].[Na][Bi].[Ba][Bi].[Na].[Bi]
Na (3g) [Ba][Bi]([Ba])[Ba].[Na][Bi][Ba][Bi]([Ba][Bi]([Na])[Na])[Ba] | Ba Ba Ba Na Na Na Bi Bi Bi 8.74 8.74 5.17 90 90 120 | Na3Ba3Bi7 crystallizes in the hexagonal P-62m space group. Na(1) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of distorted edge and corner-sharing NaBi4 tetrahedra. Both Na(1)-Bi(1) bond lengths are 3.35 Å. Both Na(1)-Bi(2) bond lengths are 3.33 Å. Ba(1) is bonded in a 5-coordinate geometry to one Bi(2) and four equivalent Bi(1) atoms. The Ba(1)-Bi(2) bond length is 3.67 Å. All Ba(1)-Bi(1) bond lengths are 3.65 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(2) is bonded in a 9-coordinate geometry to six equivalent Na(1) and three equivalent Ba(1) atoms. In the second Bi site, Bi(1) is bonded in a 2-coordinate geometry to one Na(1), two equivalent Ba(1), and two equivalent Bi(1) atoms. Both Bi(1)-Bi(1) bond lengths are 0.09 Å. |
K K K K Ag Ag Sb Sb | data_K2AgSb
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 10.61
_cell_length_b 8.38
_cell_length_c 6.36
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural K2AgSb
_chemical_formula_sum 'K8 Ag4 Sb4'
_cell_volume 565.26
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.17 0.15 0.75 1.0
Ag Ag1 4 0.0 0.5 0.0 1.0
Sb Sb2 4 0.0 0.23 0.25 1.0
| 6.4 6.8 6.8
103 90 90
K
0.25 0.68 0.02
K
0.75 0.32 0.98
K
0.25 0.02 0.68
K
0.75 0.98 0.32
Ag
0.00 0.50 0.50
Ag
0.50 0.50 0.50
Sb
0.25 0.23 0.23
Sb
0.75 0.77 0.77 | Ag2K4Sb2 | K K K K Ag Ag Sb Sb 0 2 o o - 0 2 o + - 0 2 o + o 0 4 o o - 0 4 o o o 0 6 o o o 0 6 o + o 0 1 - o - 0 1 o o - 0 7 - o - 0 7 o o - 0 3 - o o 0 3 o o o 0 5 o o - 0 5 o o o 1 2 o o o 1 2 + o o 1 7 o - o 1 7 o o o 1 3 o - o 1 3 o - + 1 3 o o + 1 6 o o + 1 6 + o + 1 5 o o o 1 5 o o + 1 4 + o o 1 4 + o + 2 4 o - o 2 4 o o o 2 3 - - o 2 3 o - o 2 7 - - o 2 7 o - o 2 5 o - o 2 5 o o o 2 6 o o o 2 6 o o + 3 5 o o o 3 5 o + o 3 6 o + o 3 6 + + o 3 7 o o - 3 7 o o o 3 4 + o o 3 4 + + o 4 5 - o o 4 5 o o o 4 7 - o o 4 6 o o o 5 6 o o o 5 7 o o o | data_K2AgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36
_cell_length_b 6.76
_cell_length_c 6.76
_cell_angle_alpha 103.42
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgSb
_chemical_formula_sum 'K4 Ag2 Sb2'
_cell_volume 282.63
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25 0.68 0.02 1.0
K K1 1 0.75 0.32 0.98 1.0
K K2 1 0.25 0.02 0.68 1.0
K K3 1 0.75 0.98 0.32 1.0
Ag Ag4 1 0.0 0.5 0.5 1.0
Ag Ag5 1 0.5 0.5 0.5 1.0
Sb Sb6 1 0.25 0.23 0.23 1.0
Sb Sb7 1 0.75 0.77 0.77 1.0
| K
K 1 8.0
K 2 4.0 1 60
K 1 4.0 2 60 3 180
Ag 1 4.0 3 30 4 -104
Ag 5 3.2 2 38 3 -119
Sb 6 2.7 5 54 3 70
Sb 6 2.7 2 61 4 -19 | mb-log-gvrh-00097 | Cmcm
Ag (2b) [Sb]1[Ag][Ag]21[Sb][Ag]2.[K][K].[K][K]
Sb (2c) [K][Sb]1[Ag][Ag]1.[K][K].[K][K].[K][K].[K]
K (4g) [K][Sb]1[Ag][Ag]1.[K][Sb]([Ag]=[Ag][Sb]([K])[K])[K].[K][Sb][K].[K] | K K K K Ag Ag Sb Sb 6.36 6.76 6.76 103 90 90 | K2AgSb crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to four equivalent Ag(1) and four equivalent Sb(1) atoms. There are two shorter (3.79 Å) and two longer (4.05 Å) K(1)-Ag(1) bond lengths. There are a spread of K(1)-Sb(1) bond distances ranging from 3.64-3.72 Å. Ag(1) is bonded to eight equivalent K(1), two equivalent Ag(1), and two equivalent Sb(1) atoms to form a mixture of distorted face, edge, and corner-sharing AgK8Ag2Sb2 cuboctahedra. Both Ag(1)-Ag(1) bond lengths are 3.18 Å. Both Ag(1)-Sb(1) bond lengths are 2.77 Å. Sb(1) is bonded in a 10-coordinate geometry to eight equivalent K(1) and two equivalent Ag(1) atoms. |
Na Na Na Na Al Al Al Al O O O O O O O O | data_NaAlO2
_symmetry_space_group_name_H-M Pna2_1
_cell_length_a 5.46
_cell_length_b 7.06
_cell_length_c 5.29
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 33
_chemical_formula_structural NaAlO2
_chemical_formula_sum 'Na4 Al4 O8'
_cell_volume 204.02
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 4 0.07 0.62 0.99 1.0
Al Al1 4 0.06 0.13 0.0 1.0
O O2 4 0.03 0.08 0.33 1.0
O O3 4 0.13 0.67 0.43 1.0
| 5.3 5.5 7.1
90 90 90
Na
0.49 0.43 0.12
Na
0.99 0.07 0.62
Na
0.99 0.57 0.88
Na
0.49 0.93 0.38
Al
0.00 0.56 0.37
Al
0.50 0.44 0.63
Al
0.50 0.94 0.87
Al
0.00 0.06 0.13
O
0.93 0.87 0.33
O
0.43 0.13 0.67
O
0.43 0.63 0.83
O
0.93 0.37 0.17
O
0.33 0.53 0.42
O
0.33 0.03 0.08
O
0.83 0.97 0.92
O
0.83 0.47 0.58 | Al4Na4O8 | Na Na Na Na Al Al Al Al O O O O O O O O 0 13 o o o 0 10 o o - 0 12 o o o 0 11 o o o 1 8 o - o 1 14 o - o 1 15 o o o 1 9 + o o 2 15 o o o 2 11 o o + 2 14 o o o 2 10 + o o 3 12 o o o 3 13 o + o 3 9 o + o 3 8 o o o 4 11 - o o 4 15 - o o 4 8 - o o 4 12 o o o 5 9 o o o 5 12 o o o 5 10 o o o 5 15 o o o 6 10 o o o 6 9 o + o 6 13 o + + 6 14 o o o 7 14 - - - 7 8 - - o 7 11 - o o 7 13 o o o | data_NaAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29
_cell_length_b 5.46
_cell_length_c 7.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlO2
_chemical_formula_sum 'Na4 Al4 O8'
_cell_volume 204.02
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na8 1 0.49 0.43 0.12 1.0
Na Na9 1 0.99 0.07 0.62 1.0
Na Na10 1 0.99 0.57 0.88 1.0
Na Na11 1 0.49 0.93 0.38 1.0
Al Al12 1 0.0 0.56 0.37 1.0
Al Al13 1 0.5 0.44 0.63 1.0
Al Al14 1 0.5 0.94 0.87 1.0
Al Al15 1 0.0 0.06 0.13 1.0
O O0 1 0.93 0.87 0.33 1.0
O O1 1 0.43 0.13 0.67 1.0
O O2 1 0.43 0.63 0.83 1.0
O O3 1 0.93 0.37 0.17 1.0
O O4 1 0.33 0.53 0.42 1.0
O O5 1 0.33 0.03 0.08 1.0
O O6 1 0.83 0.97 0.92 1.0
O O7 1 0.83 0.47 0.58 1.0
| Na
Na 1 4.8
Na 2 3.3 1 94
Na 1 3.3 3 54 2 180
Al 1 3.2 4 61 2 100
Al 3 3.2 4 41 5 11
Al 6 3.2 3 61 4 -57
Al 5 3.2 1 61 6 -113
O 4 2.4 1 79 6 92
O 6 1.8 2 65 5 70
O 6 1.8 7 25 10 13
O 1 2.4 9 53 2 -50
O 6 1.8 5 24 1 24
O 8 1.8 1 44 13 -130
O 7 1.8 3 44 11 177
O 6 1.8 3 46 2 -53 | mb-log-gvrh-00098 | Pna2_1
O (4a) [Al]O[Al].[Na][Na]
O (4a) [Na][Al]O[Al][Na]
Al (4a) [O][Al]([O])([O])[O]
Na (4a) [O][Na].[O].[O].[O].[O] | Na Na Na Na Al Al Al Al O O O O O O O O 5.29 5.46 7.06 90 90 90 | NaAlO2 crystallizes in the orthorhombic Pna2_1 space group. Na(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NaO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra and corners with eight equivalent Al(1)O4 tetrahedra. There is one shorter (2.35 Å) and one longer (2.36 Å) Na(1)-O(1) bond length. There is one shorter (2.34 Å) and one longer (2.38 Å) Na(1)-O(2) bond length. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra and corners with eight equivalent Na(1)O4 tetrahedra. There is one shorter (1.79 Å) and one longer (1.80 Å) Al(1)-O(1) bond length. There is one shorter (1.76 Å) and one longer (1.79 Å) Al(1)-O(2) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1) and two equivalent Al(1) atoms to form distorted corner-sharing ONa2Al2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Al(1) atoms. |
Ba Ba Ba Al Al Sn Sn | data_Ba3(AlSn)2
_symmetry_space_group_name_H-M Immm
_cell_length_a 4.63
_cell_length_b 5.28
_cell_length_c 20.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 71
_chemical_formula_structural Ba3(AlSn)2
_chemical_formula_sum 'Ba6 Al4 Sn4'
_cell_volume 509.54
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, z+1/2'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 4 0.0 0.0 0.18 1.0
Ba Ba1 2 0.0 0.5 0.5 1.0
Al Al2 4 0.0 0.5 0.06 1.0
Sn Sn3 4 0.0 0.0 0.36 1.0
| 4.6 5.3 11.0
103 102 89
Ba
0.50 0.00 0.00
Ba
0.82 0.82 0.64
Ba
0.18 0.18 0.36
Al
0.94 0.44 0.88
Al
0.06 0.56 0.12
Sn
0.36 0.36 0.73
Sn
0.64 0.64 0.27 | Al2Ba3Sn2 | Ba Ba Ba Al Al Sn Sn 0 5 o - - 0 5 o o - 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 1 - - - 0 1 o - - 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 0 2 o o o 0 2 + o o 0 6 o - o 0 6 o o o 1 6 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 6 - - o 2 6 - o o 2 6 o - o 2 6 o o o 2 5 o o o 3 5 o o o 3 5 + o o 3 4 + o + 4 6 - o o 4 6 o o o | data_Ba3(AlSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63
_cell_length_b 5.28
_cell_length_c 11.0
_cell_angle_alpha 103.88
_cell_angle_beta 102.15
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(AlSn)2
_chemical_formula_sum 'Ba3 Al2 Sn2'
_cell_volume 254.77
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba4 1 0.5 0.0 0.0 1.0
Ba Ba5 1 0.82 0.82 0.64 1.0
Ba Ba6 1 0.18 0.18 0.36 1.0
Al Al0 1 0.94 0.44 0.88 1.0
Al Al1 1 0.06 0.56 0.12 1.0
Sn Sn2 1 0.36 0.36 0.73 1.0
Sn Sn3 1 0.64 0.64 0.27 1.0
| Ba
Ba 1 7.1
Ba 1 4.4 2 38
Al 2 3.6 3 91 1 -127
Al 3 3.6 1 54 2 79
Sn 4 2.8 2 67 3 -33
Sn 5 2.8 3 67 2 33 | mb-log-gvrh-00102 | Immm
Ba (1b) [Ba]1[Al]2[Al][Sn@]34[Ba][Sn@@]5([Al]1[Al][Sn@]1([Ba][Sn@]2([Al]=[Al]4)[Ba]1)[Al]=[Al]5)[Ba]3
Ba (2i) [Al]1[Sn][Ba][Sn]2([Ba][Sn]1)[Ba][Sn]1[Al][Sn]([Ba]2)[Ba]1
Sn (2i) [Ba][Ba][Al]123[Ba][Sn@@]43[Al]([Ba]1)([Ba]2)([Ba]4)[Ba]
Al (2j) [Al][Al]([Sn])[Sn] | Ba Ba Ba Al Al Sn Sn 4.63 5.28 11.0 103 102 90 | Ba3(AlSn)2 crystallizes in the orthorhombic Immm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent Al(1) and five equivalent Sn(1) atoms. Both Ba(1)-Al(1) bond lengths are 3.64 Å. There are four shorter (3.61 Å) and one longer (3.75 Å) Ba(1)-Sn(1) bond length. In the second Ba site, Ba(2) is bonded to eight equivalent Al(1) and four equivalent Sn(1) atoms to form a mixture of edge and face-sharing BaAl8Sn4 cuboctahedra. All Ba(2)-Al(1) bond lengths are 3.73 Å. All Ba(2)-Sn(1) bond lengths are 3.94 Å. Al(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), one Al(1), and two equivalent Sn(1) atoms. The Al(1)-Al(1) bond length is 2.50 Å. Both Al(1)-Sn(1) bond lengths are 2.85 Å. Sn(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), five equivalent Ba(1), and two equivalent Al(1) atoms. |
K K K K Na Na Al Al P P P P | data_K2NaAlP2
_symmetry_space_group_name_H-M Ibam
_cell_length_a 6.67
_cell_length_b 14.7
_cell_length_c 6.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 72
_chemical_formula_structural K2NaAlP2
_chemical_formula_sum 'K8 Na4 Al4 P8'
_cell_volume 619.19
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z+1/2'
6 '-x, y, z+1/2'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z'
16 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.24 0.32 0.0 1.0
Na Na1 4 0.0 0.5 0.25 1.0
Al Al2 4 0.0 0.0 0.25 1.0
P P3 8 0.2 0.09 0.0 1.0
| 6.3 6.7 8.7
112 111 90
K
0.82 0.08 0.65
K
0.18 0.92 0.35
K
0.68 0.43 0.35
K
0.32 0.57 0.65
Na
0.25 0.50 0.00
Na
0.75 0.50 0.00
Al
0.75 0.00 0.00
Al
0.25 0.00 0.00
P
0.09 0.29 0.18
P
0.59 0.89 0.18
P
0.41 0.11 0.82
P
0.91 0.71 0.82 | Al2K4Na2P4 | K K K K Na Na Al Al P P P P 0 9 o - o 0 2 o - o 0 2 o o o 0 1 o - o 0 1 + - o 0 6 o o + 0 11 o o o 0 11 o - o 0 5 o o + 0 10 o o o 0 10 + o o 0 7 + o + 0 8 + o + 0 4 + o + 1 9 - o o 1 9 o o o 1 5 - o o 1 11 - o - 1 8 o + o 1 8 o o o 1 6 - + o 1 4 o o o 1 3 o o o 1 3 o + o 1 7 o + o 1 10 o + o 2 7 o o o 2 10 o o - 2 8 o o o 2 8 + o o 2 9 o o o 2 9 o - o 2 4 o o o 2 3 o o o 2 3 + o o 2 6 o o o 2 5 o o o 2 11 o o o 3 8 o o o 3 4 o o + 3 10 o + o 3 10 o o o 3 7 o + + 3 11 - o o 3 11 o o o 3 5 o o + 3 6 o + + 3 9 o o + 4 8 o o o 4 7 o + o 4 7 o o o 4 11 - o - 4 5 - o o 4 5 o o o 4 10 o o - 4 9 o o o 5 10 o o - 5 6 o + o 5 6 o o o 5 9 o o o 5 8 + o o 5 11 o o - 6 9 o - o 6 10 o o - 6 11 o - - 6 8 + o o 7 11 - - - 7 8 o o o 7 9 o - o 7 10 o o - | data_K2NaAlP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32
_cell_length_b 6.67
_cell_length_c 8.67
_cell_angle_alpha 112.62
_cell_angle_beta 111.38
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaAlP2
_chemical_formula_sum 'K4 Na2 Al2 P4'
_cell_volume 309.59
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K8 1 0.82 0.08 0.65 1.0
K K9 1 0.18 0.92 0.35 1.0
K K10 1 0.68 0.43 0.35 1.0
K K11 1 0.32 0.57 0.65 1.0
Na Na0 1 0.25 0.5 0.0 1.0
Na Na1 1 0.75 0.5 0.0 1.0
Al Al2 1 0.75 0.0 0.0 1.0
Al Al3 1 0.25 0.0 0.0 1.0
P P4 1 0.09 0.29 0.18 1.0
P P5 1 0.59 0.89 0.18 1.0
P P6 1 0.41 0.11 0.82 1.0
P P7 1 0.91 0.71 0.82 1.0
| K
K 1 7.6
K 1 4.0 2 28
K 3 3.8 2 56 1 0
Na 2 3.4 3 49 4 -133
Na 5 3.2 3 63 2 126
Al 6 3.3 3 62 5 -106
Al 7 3.2 5 47 3 91
P 8 2.5 5 58 3 81
P 5 2.9 6 57 2 24
P 1 3.4 4 56 9 -113
P 4 3.4 3 56 1 69 | mb-log-gvrh-00117 | Ibam
Al (2a) [P][Al]([P])([P])[P]
Na (2b) [Na]P([Al]P([K])[Na])[K].[K][P][Al]P([K])[Na]
K (4j) [K]P([K])[K].[Na][P][Al][P]([Al][P][Na])([K])[K].[P]
P (4j) [K][Al](P([K])([Al])([Na])[Na])[K].[K] | K K K K Na Na Al Al P P P P 6.32 6.67 8.67 112 111 90 | K2NaAlP2 crystallizes in the orthorhombic Ibam space group. K(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. There are a spread of K(1)-P(1) bond distances ranging from 3.34-3.45 Å. Na(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. All Na(1)-P(1) bond lengths are 2.87 Å. Al(1) is bonded to four equivalent P(1) atoms to form distorted edge-sharing AlP4 tetrahedra. All Al(1)-P(1) bond lengths are 2.45 Å. P(1) is bonded in a 8-coordinate geometry to four equivalent K(1), two equivalent Na(1), and two equivalent Al(1) atoms. |
K Y O O | data_KYO2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 3.49
_cell_length_b 3.49
_cell_length_c 18.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural KYO2
_chemical_formula_sum 'K3 Y3 O6'
_cell_volume 198.41
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 3 0.0 0.0 0.0 1.0
Y Y1 3 -0.0 -0.0 0.5 1.0
O O2 6 0.0 0.0 0.23 1.0
| 6.6 6.6 6.6
30 30 30
K
0.00 0.00 0.00
Y
0.50 0.50 0.50
O
0.23 0.23 0.23
O
0.77 0.77 0.77 | KO2Y | K Y O O 0 2 o - o 0 2 - o o 0 2 o o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o | data_KYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58
_cell_length_b 6.58
_cell_length_c 6.58
_cell_angle_alpha 30.76
_cell_angle_beta 30.76
_cell_angle_gamma 30.76
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYO2
_chemical_formula_sum 'K1 Y1 O2'
_cell_volume 66.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K2 1 0.0 0.0 0.0 1.0
Y Y3 1 0.5 0.5 0.5 1.0
O O0 1 0.23 0.23 0.23 1.0
O O1 1 0.77 0.77 0.77 1.0
| K
Y 1 9.4
O 1 4.3 2 0
O 2 5.1 3 180 1 90 | mb-log-gvrh-00120 | R-3m
K (1a) [K]O[K].[K]O[K].[O][K].[O][K].[O][K].[O]
Y (1b) [O][Y]([O])([O])([O])([O])[O]
O (2c) [Y]O[Y].[K][K].[K].[Y] | K Y O O 6.58 6.58 6.58 30 30 30 | KYO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Y(1)O6 octahedra, edges with six equivalent K(1)O6 octahedra, and edges with six equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K(1)-O(1) bond lengths are 2.80 Å. Y(1) is bonded to six equivalent O(1) atoms to form YO6 octahedra that share corners with six equivalent K(1)O6 octahedra, edges with six equivalent K(1)O6 octahedra, and edges with six equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Y(1)-O(1) bond lengths are 2.34 Å. O(1) is bonded to three equivalent K(1) and three equivalent Y(1) atoms to form a mixture of edge and corner-sharing OK3Y3 octahedra. The corner-sharing octahedra are not tilted. |
B As O O O O | data_BAsO4
_symmetry_space_group_name_H-M I-4
_cell_length_a 4.59
_cell_length_b 4.59
_cell_length_c 6.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 82
_chemical_formula_structural BAsO4
_chemical_formula_sum 'B2 As2 O8'
_cell_volume 144.65
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x+1/2, y+1/2, z+1/2'
6 'y+1/2, -x+1/2, -z+1/2'
7 '-x+1/2, -y+1/2, z+1/2'
8 '-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 2 0.0 0.5 0.75 1.0
As As1 2 0.0 0.0 0.0 1.0
O O2 8 0.16 0.28 0.87 1.0
| 4.6 4.6 4.7
119 119 90
B
0.25 0.75 0.50
As
0.00 0.00 0.00
O
0.14 0.71 0.73
O
0.29 0.41 0.27
O
0.59 0.02 0.73
O
0.98 0.86 0.27 | AsBO4 | B As O O O O 0 2 o o o 0 5 - o o 0 3 o o o 0 4 o + o 1 4 - o - 1 2 o - - 1 5 - - o 1 3 o o o | data_BAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59
_cell_length_b 4.59
_cell_length_c 4.73
_cell_angle_alpha 119.02
_cell_angle_beta 119.02
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BAsO4
_chemical_formula_sum 'B1 As1 O4'
_cell_volume 72.32
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.25 0.75 0.5 1.0
As As5 1 0.0 0.0 0.0 1.0
O O1 1 0.14 0.71 0.73 1.0
O O2 1 0.29 0.41 0.27 1.0
O O3 1 0.59 0.02 0.73 1.0
O O4 1 0.98 0.86 0.27 1.0
| B
As 1 2.9
O 1 1.5 2 87
O 1 1.5 2 29 3 136
O 2 3.1 4 79 3 -78
O 4 3.8 1 92 2 163 | mb-log-gvrh-00124 | I-4
As (1a) [O][As]([O])[O].[O]
B (1d) [O][B]([O])([O])[O]
O (4g) [B]O[As] | B As O O O O 4.59 4.59 4.73 119 119 90 | BAsO4 crystallizes in the tetragonal I-4 space group. B(1) is bonded to four equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra. All B(1)-O(1) bond lengths are 1.50 Å. As(1) is bonded to four equivalent O(1) atoms to form AsO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra. All As(1)-O(1) bond lengths are 1.73 Å. O(1) is bonded in a bent 120 degrees geometry to one B(1) and one As(1) atom. |
Rb Rb Au Au S S | data_RbAuS
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 6.74
_cell_length_b 8.16
_cell_length_c 7.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural RbAuS
_chemical_formula_sum 'Rb4 Au4 S4'
_cell_volume 390.68
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 4 0.0 0.38 0.25 1.0
Au Au1 4 0.0 0.0 0.0 1.0
S S2 4 0.0 0.19 0.75 1.0
| 5.3 5.3 7.1
90 90 100
Rb
0.62 0.38 0.25
Rb
0.38 0.62 0.75
Au
0.00 0.00 0.00
Au
0.00 0.00 0.50
S
0.19 0.81 0.25
S
0.81 0.19 0.75 | Au2Rb2S2 | Rb Rb Au Au S S 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 + o o 0 3 + + o 0 4 o - o 0 4 o o o 0 4 + o o 0 1 o o - 0 1 o o o 0 5 o o - 0 5 o o o 1 3 o o o 1 3 o + o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + + + 1 5 - o o 1 5 o o o 1 5 o + o 1 4 o o o 1 4 o o + 2 5 - o - 2 4 o - o 3 5 - o o 3 4 o - o | data_RbAuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29
_cell_length_b 5.29
_cell_length_c 7.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 100.88
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuS
_chemical_formula_sum 'Rb2 Au2 S2'
_cell_volume 195.34
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb2 1 0.62 0.38 0.25 1.0
Rb Rb3 1 0.38 0.62 0.75 1.0
Au Au4 1 0.0 0.0 0.0 1.0
Au Au5 1 0.0 0.0 0.5 1.0
S S0 1 0.19 0.81 0.25 1.0
S S1 1 0.81 0.19 0.75 1.0
| Rb
Rb 1 4.1
Au 1 3.9 2 105
Au 3 3.5 1 63 2 -30
S 1 3.6 2 60 3 62
S 2 3.6 1 60 4 90 | mb-log-gvrh-00126 | Cmcm
Au (2a) [S][Au][S]
S (2c) [Au]S[Au]
Rb (2c) [Rb][S]([Au])[Au].[Rb]S[Au].[Rb]S[Au].[Au]S[Au].[S] | Rb Rb Au Au S S 5.29 5.29 7.1 90 90 100 | RbAuS crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 5-coordinate geometry to six equivalent Au(1) and five equivalent S(1) atoms. There are two shorter (3.57 Å) and four longer (3.93 Å) Rb(1)-Au(1) bond lengths. There are a spread of Rb(1)-S(1) bond distances ranging from 3.42-3.87 Å. Au(1) is bonded to six equivalent Rb(1) and two equivalent S(1) atoms to form a mixture of distorted face, edge, and corner-sharing AuRb6S2 hexagonal bipyramids. Both Au(1)-S(1) bond lengths are 2.36 Å. S(1) is bonded in a 7-coordinate geometry to five equivalent Rb(1) and two equivalent Au(1) atoms. |
Ca Ca Ca Ca Ca Ca As As As As As As | data_CaAs
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.92
_cell_length_b 7.92
_cell_length_c 5.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural CaAs
_chemical_formula_sum 'Ca6 As6'
_cell_volume 321.32
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 3 0.0 0.32 0.0 1.0
Ca Ca1 3 0.0 0.65 0.5 1.0
As As2 4 0.33 0.67 0.22 1.0
As As3 2 0.0 0.0 0.29 1.0
| 7.9 7.9 5.9
90 90 119
Ca
0.32 0.00 0.00
Ca
0.68 0.68 0.00
Ca
0.00 0.32 0.00
Ca
0.65 0.00 0.50
Ca
0.35 0.35 0.50
Ca
0.00 0.65 0.50
As
0.00 0.00 0.29
As
0.00 0.00 0.71
As
0.33 0.67 0.22
As
0.33 0.67 0.78
As
0.67 0.33 0.78
As
0.67 0.33 0.22 | As6Ca6 | Ca Ca Ca Ca Ca Ca As As As As As As 0 7 o o - 0 6 o o o 0 9 o - - 0 8 o - o 0 10 o o - 0 11 o o o 1 9 o o - 1 8 o o o 1 10 o o - 1 11 o o o 1 7 + + - 1 6 + + o 2 10 - o - 2 11 - o o 2 7 o o - 2 6 o o o 2 9 o o - 2 8 o o o 3 8 o - o 3 9 o - o 3 11 o o o 3 10 o o o 3 6 + o o 3 7 + o o 4 6 o o o 4 7 o o o 4 8 o o o 4 9 o o o 4 11 o o o 4 10 o o o 5 11 - o o 5 10 - o o 5 6 o + o 5 7 o + o 5 8 o o o 5 9 o o o 6 7 o o - 6 7 o o o 8 9 o o - 8 9 o o o 10 11 o o o 10 11 o o + | data_CaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92
_cell_length_b 7.92
_cell_length_c 5.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAs
_chemical_formula_sum 'Ca6 As6'
_cell_volume 321.32
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.32 0.0 0.0 1.0
Ca Ca1 1 0.68 0.68 0.0 1.0
Ca Ca2 1 0.0 0.32 0.0 1.0
Ca Ca3 1 0.65 0.0 0.5 1.0
Ca Ca4 1 0.35 0.35 0.5 1.0
Ca Ca5 1 0.0 0.65 0.5 1.0
As As6 1 0.0 0.0 0.29 1.0
As As7 1 0.0 0.0 0.71 1.0
As As8 1 0.33 0.67 0.22 1.0
As As9 1 0.33 0.67 0.78 1.0
As As10 1 0.67 0.33 0.78 1.0
As As11 1 0.67 0.33 0.22 1.0
| Ca
Ca 1 4.7
Ca 1 4.3 2 62
Ca 1 4.0 2 88 3 -132
Ca 2 4.0 1 54 3 68
Ca 3 4.0 5 68 2 -105
As 3 3.0 1 44 5 -64
As 7 2.5 5 65 1 133
As 2 3.0 3 39 5 -69
As 5 3.1 6 43 9 104
As 5 3.1 4 43 10 4
As 2 3.0 1 39 5 69 | mb-log-gvrh-00139 | P-62m
As (2e) [Ca][As]1[Ca][As]([Ca]1)[As]([Ca])[Ca].[Ca]
Ca (3f) [As]1[As][Ca]1.[As][As].[As].[As]
Ca (3g) [As]1[As][Ca]1.[As].[As].[As].[As]
As (4h) [Ca][As]1[Ca][Ca][As]2[As]([Ca][Ca]1)[Ca]2 | Ca Ca Ca Ca Ca Ca As As As As As As 7.92 7.92 5.92 90 90 120 | Ca3As7 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent As(2) and four equivalent As(1) atoms. Both Ca(1)-As(2) bond lengths are 3.06 Å. All Ca(1)-As(1) bond lengths are 2.96 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent As(2) and four equivalent As(1) atoms. Both Ca(2)-As(2) bond lengths are 3.04 Å. All Ca(2)-As(1) bond lengths are 3.03 Å. There are two inequivalent As sites. In the first As site, As(2) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and one As(2) atom. The As(2)-As(2) bond length is 2.49 Å. In the second As site, As(1) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), and two equivalent As(1) atoms. Both As(1)-As(1) bond lengths are 0.08 Å. |
Ba Ba Ba Ba Ba Ba Na Na N N | data_Ba3NaN
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 8.52
_cell_length_b 8.52
_cell_length_c 7.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ba3NaN
_chemical_formula_sum 'Ba6 Na2 N2'
_cell_volume 440.35
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 6 0.14 0.29 0.75 1.0
Na Na1 2 0.33 0.67 0.25 1.0
N N2 2 0.0 0.0 0.0 1.0
| 8.5 8.5 7.0
90 90 119
Ba
0.86 0.71 0.25
Ba
0.71 0.86 0.75
Ba
0.86 0.14 0.25
Ba
0.14 0.86 0.75
Ba
0.14 0.29 0.75
Ba
0.29 0.14 0.25
Na
0.67 0.33 0.75
Na
0.33 0.67 0.25
N
0.00 0.00 0.50
N
0.00 0.00 0.00 | Ba6N2Na2 | Ba Ba Ba Ba Ba Ba Na Na N N 0 9 + + o 0 8 + + o 0 6 o o o 0 6 o o - 0 7 + o o 0 7 o o o 1 8 + + o 1 9 + + + 1 6 o o o 1 6 o + o 1 7 o o + 1 7 o o o 2 9 + o o 2 8 + o o 2 6 o o o 2 6 o o - 2 7 + o o 2 7 o - o 3 8 o + o 3 9 o + + 3 6 o + o 3 6 - o o 3 7 o o + 3 7 o o o 4 8 o o o 4 9 o o + 4 6 o o o 4 6 - o o 4 7 o o + 4 7 o o o 5 9 o o o 5 8 o o o 5 6 o o o 5 6 o o - 5 7 o - o 5 7 o o o | data_Ba3NaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52
_cell_length_b 8.52
_cell_length_c 7.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3NaN
_chemical_formula_sum 'Ba6 Na2 N2'
_cell_volume 440.35
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba4 1 0.86 0.71 0.25 1.0
Ba Ba5 1 0.71 0.86 0.75 1.0
Ba Ba6 1 0.86 0.14 0.25 1.0
Ba Ba7 1 0.14 0.86 0.75 1.0
Ba Ba8 1 0.14 0.29 0.75 1.0
Ba Ba9 1 0.29 0.14 0.25 1.0
Na Na2 1 0.67 0.33 0.75 1.0
Na Na3 1 0.33 0.67 0.25 1.0
N N0 1 0.0 0.0 0.5 1.0
N N1 1 0.0 0.0 0.0 1.0
| Ba
Ba 1 4.1
Ba 1 4.8 2 117
Ba 2 4.8 1 117 3 -112
Ba 2 4.8 4 60 1 -73
Ba 5 4.1 3 35 1 89
Na 5 4.3 2 55 6 59
Na 1 4.3 6 55 2 -59
N 6 2.8 5 42 7 129
N 6 2.8 9 79 8 -93 | mb-log-gvrh-00141 | P6_3/mmc
N (2a) [Ba]1[Ba][N]21[Ba][Ba]2.[Ba].[Ba]
Na (2c) [Ba]1[Ba][Ba]1.[Ba][Ba][Ba][Ba].[Ba][Ba][Ba][Ba].[Na].[Ba]
Ba (6h) [N][Ba][N] | Ba Ba Ba Ba Ba Ba Na Na N N 8.52 8.52 7.0 90 90 120 | (Na)3NBa6 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Na clusters and one NBa6 ribbon oriented in the (np.int64(0), np.int64(0), np.int64(1)) direction. In each Na cluster, Na(1) is bonded in a 2-coordinate geometry to two equivalent Na(1) atoms. Both Na(1)-Na(1) bond lengths are 0.09 Å. In the NBa6 ribbon, Ba(1) is bonded in a distorted single-bond geometry to one Ba(1) and two equivalent N(1) atoms. The Ba(1)-Ba(1) bond length is 0.09 Å. Both Ba(1)-N(1) bond lengths are 2.76 Å. N(1) is bonded to twelve equivalent Ba(1) atoms to form face-sharing NBa12 cuboctahedra. |
Tl Sb F F F F F F | data_TlSbF6
_symmetry_space_group_name_H-M R-3m
_cell_length_a 7.95
_cell_length_b 7.95
_cell_length_c 8.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural TlSbF6
_chemical_formula_sum 'Tl3 Sb3 F18'
_cell_volume 439.39
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 3 0.0 0.0 0.0 1.0
Sb Sb1 3 0.0 0.0 0.5 1.0
F F2 18 0.11 0.55 0.31 1.0
| 5.3 5.3 5.3
96 96 96
Tl
0.00 0.00 0.00
Sb
0.50 0.50 0.50
F
0.75 0.75 0.42
F
0.75 0.42 0.75
F
0.25 0.58 0.25
F
0.25 0.25 0.58
F
0.58 0.25 0.25
F
0.42 0.75 0.75 | F6SbTl | Tl Sb F F F F F F 0 7 - - - 0 7 o - - 0 3 - - - 0 3 - o - 0 2 - - - 0 2 - - o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 5 o o o 1 4 o o o 1 7 o o o 1 6 o o o 1 3 o o o 1 2 o o o | data_TlSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31
_cell_length_b 5.31
_cell_length_c 5.31
_cell_angle_alpha 96.9
_cell_angle_beta 96.9
_cell_angle_gamma 96.9
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbF6
_chemical_formula_sum 'Tl1 Sb1 F6'
_cell_volume 146.46
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl7 1 0.0 0.0 0.0 1.0
Sb Sb6 1 0.5 0.5 0.5 1.0
F F0 1 0.75 0.75 0.42 1.0
F F1 1 0.75 0.42 0.75 1.0
F F2 1 0.25 0.58 0.25 1.0
F F3 1 0.25 0.25 0.58 1.0
F F4 1 0.58 0.25 0.25 1.0
F F5 1 0.42 0.75 0.75 1.0
| Tl
Sb 1 4.0
F 2 1.9 1 126
F 2 1.9 3 89 1 136
F 2 1.9 3 91 1 -44
F 2 1.9 5 89 4 -6
F 2 1.9 5 89 6 89
F 2 1.9 4 89 3 -89 | mb-log-gvrh-00142 | R-3m
Tl (1a) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Tl]
Sb (1b) F[Sb](F)F.[F].[F].[F]
F (6h) F[Sb](F)F | Tl Sb F F F F F F 5.31 5.31 5.31 96 96 96 | TlSbF12 is Indium-derived structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of three SbF12 clusters and three Tl clusters. In each SbF12 cluster, Sb(1) is bonded in a cuboctahedral geometry to twelve equivalent F(1) atoms. All Sb(1)-F(1) bond lengths are 1.92 Å. F(1) is bonded in a distorted L-shaped geometry to one Sb(1) and one F(1) atom. The F(1)-F(1) bond length is 0.08 Å. In each Tl cluster, Tl(1) is bonded in a 1-coordinate geometry to atoms. |
Ba Ti F F F F F F | data_BaTiF6
_symmetry_space_group_name_H-M R-3m
_cell_length_a 7.54
_cell_length_b 7.54
_cell_length_c 7.35
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural BaTiF6
_chemical_formula_sum 'Ba3 Ti3 F18'
_cell_volume 361.63
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 3 0.0 0.0 0.0 1.0
Ti Ti1 3 0.0 0.0 0.5 1.0
F F2 18 0.1 0.55 0.32 1.0
| 5.0 5.0 5.0
97 97 97
Ba
0.00 0.00 0.00
Ti
0.50 0.50 0.50
F
0.42 0.77 0.77
F
0.77 0.77 0.42
F
0.58 0.23 0.23
F
0.23 0.58 0.23
F
0.23 0.23 0.58
F
0.77 0.42 0.77 | BaF6Ti | Ba Ti F F F F F F 0 7 - - - 0 7 - o - 0 3 - - - 0 3 - - o 0 2 - - - 0 2 o - - 0 4 - o o 0 4 o o o 0 5 o - o 0 5 o o o 0 6 o o - 0 6 o o o 1 6 o o o 1 5 o o o 1 2 o o o 1 4 o o o 1 7 o o o 1 3 o o o | data_BaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99
_cell_length_b 4.99
_cell_length_c 4.99
_cell_angle_alpha 97.96
_cell_angle_beta 97.96
_cell_angle_gamma 97.96
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiF6
_chemical_formula_sum 'Ba1 Ti1 F6'
_cell_volume 120.54
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba7 1 0.0 0.0 0.0 1.0
Ti Ti6 1 0.5 0.5 0.5 1.0
F F0 1 0.42 0.77 0.77 1.0
F F1 1 0.77 0.77 0.42 1.0
F F2 1 0.58 0.23 0.23 1.0
F F3 1 0.23 0.58 0.23 1.0
F F4 1 0.23 0.23 0.58 1.0
F F5 1 0.77 0.42 0.77 1.0
| Ba
Ti 1 3.7
F 2 1.9 1 127
F 2 1.9 3 87 1 136
F 2 1.9 4 93 1 44
F 2 1.9 5 87 4 92
F 2 1.9 5 87 6 88
F 2 1.9 3 87 4 88 | mb-log-gvrh-00156 | R-3m
Ba (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
Ti (1b) F[Ti](F)(F)(F)(F)F
F (6h) F[Ti](F)F | Ba Ti F F F F F F 4.99 4.99 4.99 97 97 97 | BaTiF6 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to twelve equivalent F(1) atoms to form BaF12 cuboctahedra that share corners with six equivalent Ti(1)F6 octahedra, edges with six equivalent Ba(1)F12 cuboctahedra, and faces with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (2.83 Å) and six longer (2.97 Å) Ba(1)-F(1) bond lengths. Ti(1) is bonded to six equivalent F(1) atoms to form TiF6 octahedra that share corners with six equivalent Ba(1)F12 cuboctahedra and faces with two equivalent Ba(1)F12 cuboctahedra. All Ti(1)-F(1) bond lengths are 1.90 Å. F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. |
Ba Sn F F F F F F | data_BaSnF6
_symmetry_space_group_name_H-M R-3
_cell_length_a 7.61
_cell_length_b 7.61
_cell_length_c 7.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural BaSnF6
_chemical_formula_sum 'Ba3 Sn3 F18'
_cell_volume 377.97
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'x+2/3, y+1/3, z+1/3'
8 '-x+2/3, -y+1/3, -z+1/3'
9 '-y+2/3, x-y+1/3, z+1/3'
10 'y+2/3, -x+y+1/3, -z+1/3'
11 '-x+y+2/3, -x+1/3, z+1/3'
12 'x-y+2/3, x+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-x+1/3, -y+2/3, -z+2/3'
15 '-y+1/3, x-y+2/3, z+2/3'
16 'y+1/3, -x+y+2/3, -z+2/3'
17 '-x+y+1/3, -x+2/3, z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 3 0.0 0.0 0.0 1.0
Sn Sn1 3 0.0 0.0 0.5 1.0
F F2 18 0.08 0.85 0.66 1.0
| 5.1 5.1 5.1
97 97 97
Ba
0.00 0.00 0.00
Sn
0.50 0.50 0.50
F
0.43 0.82 0.75
F
0.82 0.75 0.43
F
0.25 0.57 0.18
F
0.18 0.25 0.57
F
0.57 0.18 0.25
F
0.75 0.43 0.82 | BaF6Sn | Ba Sn F F F F F F 0 7 - - - 0 7 - o - 0 3 - - - 0 3 - - o 0 2 - - - 0 2 o - - 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 5 o o o 1 4 o o o 1 2 o o o 1 6 o o o 1 7 o o o 1 3 o o o | data_BaSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06
_cell_length_b 5.06
_cell_length_c 5.06
_cell_angle_alpha 97.47
_cell_angle_beta 97.47
_cell_angle_gamma 97.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnF6
_chemical_formula_sum 'Ba1 Sn1 F6'
_cell_volume 125.99
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba7 1 0.0 0.0 0.0 1.0
Sn Sn6 1 0.5 0.5 0.5 1.0
F F0 1 0.43 0.82 0.75 1.0
F F1 1 0.82 0.75 0.43 1.0
F F2 1 0.25 0.57 0.18 1.0
F F3 1 0.18 0.25 0.57 1.0
F F4 1 0.57 0.18 0.25 1.0
F F5 1 0.75 0.43 0.82 1.0
| Ba
Sn 1 3.8
F 2 2.0 1 128
F 2 2.0 3 86 1 137
F 2 2.0 3 94 4 -94
F 2 2.0 5 86 3 94
F 2 2.0 5 86 6 86
F 2 2.0 3 86 4 86 | mb-log-gvrh-00157 | R-3
Ba (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
Sn (1b) F[Sn](F)(F)F.[F].[F]
F (6f) F[Sn](F)F | Ba Sn F F F F F F 5.06 5.06 5.06 97 97 97 | BaSnF6 crystallizes in the trigonal R-3 space group. Ba(1) is bonded to twelve equivalent F(1) atoms to form BaF12 cuboctahedra that share corners with six equivalent Sn(1)F6 octahedra, edges with six equivalent Ba(1)F12 cuboctahedra, and faces with two equivalent Sn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are six shorter (2.89 Å) and six longer (2.99 Å) Ba(1)-F(1) bond lengths. Sn(1) is bonded to six equivalent F(1) atoms to form SnF6 octahedra that share corners with six equivalent Ba(1)F12 cuboctahedra and faces with two equivalent Ba(1)F12 cuboctahedra. All Sn(1)-F(1) bond lengths are 1.96 Å. F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Sn(1) atom. |
Na Na Na Na Li Li Li Li Te Te Te Te | data_NaLiTe
_symmetry_space_group_name_H-M Pnma
_cell_length_a 7.74
_cell_length_b 4.61
_cell_length_c 8.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural NaLiTe
_chemical_formula_sum 'Na4 Li4 Te4'
_cell_volume 298.27
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 4 0.02 0.25 0.82 1.0
Li Li1 4 0.14 0.25 0.43 1.0
Te Te2 4 0.22 0.75 0.61 1.0
| 4.6 7.7 8.4
90 90 90
Na
0.75 0.48 0.68
Na
0.25 0.02 0.18
Na
0.75 0.98 0.82
Na
0.25 0.52 0.32
Li
0.25 0.64 0.93
Li
0.25 0.14 0.57
Li
0.75 0.36 0.07
Li
0.75 0.86 0.43
Te
0.25 0.78 0.61
Te
0.25 0.28 0.89
Te
0.75 0.72 0.11
Te
0.75 0.22 0.39 | Li4Na4Te4 | Na Na Na Na Li Li Li Li Te Te Te Te 0 5 o o o 0 5 + o o 0 9 o o o 0 9 + o o 0 8 o o o 0 8 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 11 o o o 0 6 o o + 0 7 o o o 1 10 - - o 1 10 o - o 1 2 - - - 1 2 o - - 1 7 - - o 1 7 o - o 1 6 - o o 1 6 o o o 1 11 - o o 1 11 o o o 1 4 o - - 1 9 o o - 1 5 o o o 2 8 o o o 2 8 + o o 2 4 o o o 2 4 + o o 2 5 o + o 2 5 + + o 2 9 o + o 2 9 + + o 2 7 o o o 2 10 o o + 2 6 o + + 3 6 - o o 3 6 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 7 - o o 3 7 o o o 3 5 o o o 3 4 o o - 3 8 o o o 4 6 - o + 4 6 o o + 4 10 - o + 4 10 o o + 4 9 o o o 4 8 o o o 5 7 - - o 5 7 o - o 5 11 - o o 5 11 o o o 5 8 o - o 5 9 o o o 6 9 o o - 6 9 + o - 6 11 o o o 6 10 o o o 7 8 o o o 7 8 + o o 7 10 o o o 7 11 o + o | data_NaLiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61
_cell_length_b 7.74
_cell_length_c 8.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiTe
_chemical_formula_sum 'Na4 Li4 Te4'
_cell_volume 298.27
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na4 1 0.75 0.48 0.68 1.0
Na Na5 1 0.25 0.02 0.18 1.0
Na Na6 1 0.75 0.98 0.82 1.0
Na Na7 1 0.25 0.52 0.32 1.0
Li Li0 1 0.25 0.64 0.93 1.0
Li Li1 1 0.25 0.14 0.57 1.0
Li Li2 1 0.75 0.36 0.07 1.0
Li Li3 1 0.75 0.86 0.43 1.0
Te Te8 1 0.25 0.78 0.61 1.0
Te Te9 1 0.25 0.28 0.89 1.0
Te Te10 1 0.75 0.72 0.11 1.0
Te Te11 1 0.75 0.22 0.39 1.0
| Na
Na 1 6.0
Na 1 4.0 2 141
Na 1 3.9 2 41 3 0
Li 1 3.3 3 59 4 -88
Li 2 3.4 4 57 1 37
Li 4 3.3 2 59 6 125
Li 3 3.4 1 57 4 -37
Te 8 2.8 5 28 4 53
Te 5 2.9 6 32 1 -111
Te 7 2.9 8 32 4 111
Te 6 2.8 7 28 1 -53 | mb-log-gvrh-00159 | Pnma
Te (4c) [Li][Te][Li].[Li][Na].[Li][Na].[Na].[Na].[Na]
Na (4c) [Li][Te][Li].[Li][Te][Li].[Li][Te].[Li][Te].[Na][Te].[Na].[Na]
Li (4c) [Li][Te][Li].[Na][Te][Na].[Li][Te].[Na][Te].[Na].[Na].[Na] | Na Na Na Na Li Li Li Li Te Te Te Te 4.61 7.74 8.37 90 90 90 | NaLiTe crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 5-coordinate geometry to five equivalent Te(1) atoms. There are a spread of Na(1)-Te(1) bond distances ranging from 3.15-3.32 Å. Li(1) is bonded to four equivalent Te(1) atoms to form a mixture of edge and corner-sharing LiTe4 tetrahedra. There are a spread of Li(1)-Te(1) bond distances ranging from 2.81-2.89 Å. Te(1) is bonded in a 9-coordinate geometry to five equivalent Na(1) and four equivalent Li(1) atoms. |
Na Na Na Na Cu Cu P P | data_Na2CuP
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 8.69
_cell_length_b 6.94
_cell_length_c 5.25
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural Na2CuP
_chemical_formula_sum 'Na8 Cu4 P4'
_cell_volume 316.62
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 8 0.17 0.14 0.75 1.0
Cu Cu1 4 0.0 0.5 0.0 1.0
P P2 4 0.0 0.24 0.25 1.0
| 5.2 5.6 5.6
102 90 90
Na
0.25 0.68 0.03
Na
0.75 0.32 0.97
Na
0.25 0.03 0.68
Na
0.75 0.97 0.32
Cu
0.50 0.50 0.50
Cu
0.00 0.50 0.50
P
0.75 0.76 0.76
P
0.25 0.24 0.24 | Cu2Na4P2 | Na Na Na Na Cu Cu P P 0 5 o o - 0 5 o o o 0 1 - o - 0 1 o o - 0 6 - o - 0 6 o o - 0 3 - o o 0 3 o o o 0 4 o o - 0 4 o o o 0 2 o o - 0 2 o + - 0 2 o + o 0 7 o o o 0 7 o + o 1 2 o o o 1 2 + o o 1 7 o o + 1 7 + o + 1 4 o o o 1 4 o o + 1 6 o - o 1 6 o o o 1 3 o - o 1 3 o - + 1 3 o o + 1 5 + o o 1 5 + o + 2 5 o - o 2 5 o o o 2 3 - - o 2 3 o - o 2 6 - - o 2 6 o - o 2 4 o - o 2 4 o o o 2 7 o o o 2 7 o o + 3 4 o o o 3 4 o + o 3 7 o + o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 + o o 3 5 + + o 4 7 o o o 4 5 o o o 4 5 + o o 4 6 o o o 5 6 - o o 5 7 o o o | data_Na2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25
_cell_length_b 5.56
_cell_length_c 5.56
_cell_angle_alpha 102.76
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CuP
_chemical_formula_sum 'Na4 Cu2 P2'
_cell_volume 158.31
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25 0.68 0.03 1.0
Na Na1 1 0.75 0.32 0.97 1.0
Na Na2 1 0.25 0.03 0.68 1.0
Na Na3 1 0.75 0.97 0.32 1.0
Cu Cu6 1 0.5 0.5 0.5 1.0
Cu Cu7 1 0.0 0.5 0.5 1.0
P P4 1 0.75 0.76 0.76 1.0
P P5 1 0.25 0.24 0.24 1.0
| Na
Na 1 6.6
Na 2 3.3 1 60
Na 1 3.3 2 60 3 180
Cu 1 3.3 2 0 4 -10
Cu 5 2.6 1 66 3 -41
P 5 2.2 2 61 4 -20
P 5 2.2 6 54 3 71 | mb-log-gvrh-00169 | Cmcm
Cu (2b) [Cu]1[P][Cu]21[Cu][P]2
P (2c) [Na][Cu]1[Cu]P1[Na].[Na][Na].[Na][Na].[Na][Na]
Na (4g) [Na]P([Cu]=[Cu]P([Na])[Na])[Na].[Cu][Cu]P([Na])[Na].[Na][P][Na] | Na Na Na Na Cu Cu P P 5.25 5.56 5.56 102 90 90 | Na2CuP crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. There are a spread of Na(1)-P(1) bond distances ranging from 2.99-3.09 Å. Cu(1) is bonded in a distorted linear geometry to two equivalent P(1) atoms. Both Cu(1)-P(1) bond lengths are 2.23 Å. P(1) is bonded in a 10-coordinate geometry to eight equivalent Na(1) and two equivalent Cu(1) atoms. |
K K Au Au Au | data_K2Au3
_symmetry_space_group_name_H-M Immm
_cell_length_a 4.97
_cell_length_b 5.61
_cell_length_c 10.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 71
_chemical_formula_structural K2Au3
_chemical_formula_sum 'K4 Au6'
_cell_volume 284.22
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, z+1/2'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 4 0.0 0.0 0.31 1.0
Au Au1 4 0.0 0.25 0.0 1.0
Au Au2 2 0.0 0.5 0.5 1.0
| 5.0 5.6 6.3
116 113 89
K
0.19 0.69 0.39
K
0.81 0.31 0.61
Au
0.00 0.00 0.00
Au
0.50 0.25 1.00
Au
0.50 0.75 0.00 | Au3K2 | K K Au Au Au 0 2 o o o 0 2 o + o 0 2 o + + 0 2 + + + 0 3 - o - 0 3 o o - 0 3 o + o 0 1 - o - 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 4 - o o 0 4 o o o 0 4 o o + 1 2 o o o 1 2 + o o 1 2 + o + 1 2 + + + 1 3 o o - 1 3 o o o 1 3 + o o 1 4 o - o 1 4 o o + 1 4 + o + 2 4 - - o 2 4 o - o 2 3 - o - 2 3 o o - 3 4 o o + 3 4 o - + | data_K2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97
_cell_length_b 5.61
_cell_length_c 6.33
_cell_angle_alpha 116.32
_cell_angle_beta 113.1
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Au3
_chemical_formula_sum 'K2 Au3'
_cell_volume 142.11
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.19 0.69 0.39 1.0
K K1 1 0.81 0.31 0.61 1.0
Au Au2 1 0.0 0.0 0.0 1.0
Au Au3 1 0.5 0.25 1.0 1.0
Au Au4 1 0.5 0.75 0.0 1.0
| K
K 1 3.9
Au 1 3.4 2 65
Au 2 3.5 1 90 3 -90
Au 1 3.5 3 90 2 90 | mb-log-gvrh-00172 | Immm
Au (1b) [K][Au]1[Au]([Au]21([K])([K])[Au]([Au]2([K])[K])[K])([K])[K]
Au (2g) [K][Au]1([K])[Au]2([Au]1([Au]2([K])[K])[K])([K])[Au]
K (2i) [K][Au]1=[Au]([K])[Au]=[Au][Au]=[Au]1[K].[K][Au]1[Au]2[Au]1([Au]2[K])[K] | K K Au Au Au 4.97 5.61 6.33 116 113 90 | K2Au3 crystallizes in the orthorhombic Immm space group. K(1) is bonded in a 8-coordinate geometry to four equivalent Au(2) and six equivalent Au(1) atoms. There are two shorter (3.41 Å) and two longer (4.02 Å) K(1)-Au(2) bond lengths. There are four shorter (3.45 Å) and two longer (3.46 Å) K(1)-Au(1) bond lengths. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 10-coordinate geometry to six equivalent K(1), two equivalent Au(1), and two equivalent Au(2) atoms. Both Au(1)-Au(1) bond lengths are 2.81 Å. Both Au(1)-Au(2) bond lengths are 2.85 Å. In the second Au site, Au(2) is bonded in a 12-coordinate geometry to eight equivalent K(1) and four equivalent Au(1) atoms. |
Ba P P Pd Pd | data_Ba(PPd)2
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 4.31
_cell_length_b 4.31
_cell_length_c 5.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Ba(PPd)2
_chemical_formula_sum 'Ba1 P2 Pd2'
_cell_volume 106.47
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.0 0.0 0.0 1.0
P P1 2 0.5 0.5 0.29 1.0
Pd Pd2 2 0.0 0.5 0.5 1.0
| 4.3 4.3 5.7
90 90 90
Ba
0.00 0.00 0.00
P
0.50 0.50 0.71
P
0.50 0.50 0.29
Pd
0.50 0.00 0.50
Pd
0.00 0.50 0.50 | BaP2Pd2 | Ba P P Pd Pd 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o | data_Ba(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31
_cell_length_b 4.31
_cell_length_c 5.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(PPd)2
_chemical_formula_sum 'Ba1 P2 Pd2'
_cell_volume 106.47
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba4 1 0.0 0.0 0.0 1.0
P P0 1 0.5 0.5 0.71 1.0
P P1 1 0.5 0.5 0.29 1.0
Pd Pd2 1 0.5 0.0 0.5 1.0
Pd Pd3 1 0.0 0.5 0.5 1.0
| Ba
P 1 5.1
P 2 2.4 1 37
Pd 2 2.5 3 61 1 45
Pd 2 2.5 3 61 4 -90 | mb-log-gvrh-00173 | P4/mmm
Ba (1a) [P]1[Pd@]23[Pd@@]41[P][Pd@]14[Pd@@]3([P]2)[P]1.[Ba]1P2[Pd@@]34[Pd@@]52P1[Pd@@]15[Pd@@]4([P]3)[P]1
Pd (2e) [Pd]1[P@]23[P@]41[Pd]2[Pd]1234[Pd]3[P@@]41[P@@]23[Pd]4
P (2h) [Pd@@]123[Pd@]45P672[Pd@@]21P346[Pd@]572.[P] | Ba P P Pd Pd 4.31 4.31 5.73 90 90 90 | Ba(PdP)2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 16-coordinate geometry to eight equivalent Pd(1) and eight equivalent P(1) atoms. All Ba(1)-Pd(1) bond lengths are 3.59 Å. All Ba(1)-P(1) bond lengths are 3.47 Å. Pd(1) is bonded to four equivalent Ba(1), four equivalent Pd(1), and four equivalent P(1) atoms to form a mixture of distorted face, edge, and corner-sharing PdBa4P4Pd4 cuboctahedra. All Pd(1)-Pd(1) bond lengths are 3.05 Å. All Pd(1)-P(1) bond lengths are 2.47 Å. P(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), four equivalent Pd(1), and one P(1) atom. The P(1)-P(1) bond length is 2.41 Å. |
Zr Zr Zr As As As Ru Ru Ru | data_ZrAsRu
_symmetry_space_group_name_H-M P-62m
_cell_length_a 6.64
_cell_length_b 6.64
_cell_length_c 3.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural ZrAsRu
_chemical_formula_sum 'Zr3 As3 Ru3'
_cell_volume 150.66
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 3 0.0 0.58 0.5 1.0
As As1 2 0.33 0.67 0.0 1.0
As As2 1 0.0 0.0 0.5 1.0
Ru Ru3 3 0.0 0.24 0.0 1.0
| 6.6 6.6 3.9
90 90 120
Zr
0.42 0.42 0.50
Zr
0.58 0.00 0.50
Zr
0.00 0.58 0.50
As
0.00 0.00 0.50
As
0.67 0.33 0.00
As
0.33 0.67 0.00
Ru
0.00 0.24 0.00
Ru
0.24 0.00 0.00
Ru
0.76 0.76 0.00 | As3Ru3Zr3 | Zr Zr Zr As As As Ru Ru Ru 0 6 o o o 0 6 o o + 0 3 o o o 0 5 o o o 0 5 o o + 0 1 o + o 0 1 o o o 0 2 o o o 0 2 + o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o o + 0 8 o o o 0 8 o o + 1 5 o - o 1 5 o - + 1 2 o - o 1 2 + o o 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 8 o - o 1 8 o - + 1 6 + o o 1 6 + o + 1 3 + o o 2 4 - o o 2 4 - o + 2 8 - o o 2 8 - o + 2 3 o + o 2 6 o o o 2 6 o o + 2 7 o + o 2 7 o + + 2 5 o o o 2 5 o o + 3 8 - - o 3 8 - - + 3 6 o o o 3 6 o o + 3 7 o o o 3 7 o o + 4 7 o o o 4 8 o o o 4 6 + o o 5 6 o o o 5 7 o + o 5 8 o o o 6 7 o o o 6 8 - - o 7 8 - - o | data_ZrAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64
_cell_length_b 6.64
_cell_length_c 3.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAsRu
_chemical_formula_sum 'Zr3 As3 Ru3'
_cell_volume 150.66
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr3 1 0.42 0.42 0.5 1.0
Zr Zr4 1 0.58 0.0 0.5 1.0
Zr Zr5 1 0.0 0.58 0.5 1.0
As As0 1 0.0 0.0 0.5 1.0
As As1 1 0.67 0.33 0.0 1.0
As As2 1 0.33 0.67 0.0 1.0
Ru Ru6 1 0.0 0.24 0.0 1.0
Ru Ru7 1 0.24 0.0 0.0 1.0
Ru Ru8 1 0.76 0.76 0.0 1.0
| Zr
Zr 1 3.5
Zr 1 3.5 2 152
As 1 2.8 2 76 3 0
As 2 2.8 1 52 4 117
As 3 2.8 1 52 5 -25
Ru 4 2.6 6 33 3 92
Ru 4 2.6 5 33 7 79
Ru 5 2.6 6 42 1 -105 | mb-log-gvrh-00179 | P-62m
As (1b) [As]12[Ru]345[Ru@]67[Ru@]83[Zr@]35[Ru]591[Ru]123[Ru@@]9([Zr@]465)[Zr@]781
As (2c) [As]12[Ru]345[Zr]678[Ru]9%102[Zr]236[Zr]364[Ru]4%111[Zr]573[Zr]8%10%11[Zr]9264
Ru (3f) [As]12[Ru]3456[As]7[Zr]891[Zr]127[Zr]2[Ru]7%106([As]3[Ru]35%10([As]47)[Zr]9[Zr]13)[Zr]82
Zr (3g) [Ru]1[Ru]2[As]3[Ru]4[Ru]3[As]3[Zr]56([As]1[Ru][As]25)[As]4[Ru]36 | Zr Zr Zr As As As Ru Ru Ru 6.64 6.64 3.94 90 90 120 | Zr3Ru3As7 crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a 15-coordinate geometry to six equivalent Ru(1), one As(2), and eight equivalent As(1) atoms. There are two shorter (3.00 Å) and four longer (3.12 Å) Zr(1)-Ru(1) bond lengths. The Zr(1)-As(2) bond length is 2.79 Å. There are four shorter (2.78 Å) and four longer (2.79 Å) Zr(1)-As(1) bond lengths. Ru(1) is bonded to six equivalent Zr(1), two equivalent Ru(1), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of distorted face, edge, and corner-sharing RuZr6As4Ru2 cuboctahedra. Both Ru(1)-Ru(1) bond lengths are 2.76 Å. Both Ru(1)-As(1) bond lengths are 2.54 Å. Both Ru(1)-As(2) bond lengths are 2.53 Å. There are two inequivalent As sites. In the first As site, As(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Ru(1) atoms. In the second As site, As(1) is bonded in a 2-coordinate geometry to four equivalent Zr(1), one Ru(1), and two equivalent As(1) atoms. Both As(1)-As(1) bond lengths are 0.07 Å. |
K K Cu Cu Te Te | data_KCuTe
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.16
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural KCuTe
_chemical_formula_sum 'K2 Cu2 Te2'
_cell_volume 175.97
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 2 0.0 0.0 0.0 1.0
Cu Cu1 2 0.33 0.67 0.75 1.0
Te Te2 2 0.33 0.67 0.25 1.0
| 4.5 4.5 10.2
90 90 119
K
0.00 0.00 0.00
K
0.00 0.00 0.50
Cu
0.33 0.67 0.75
Cu
0.67 0.33 0.25
Te
0.33 0.67 0.25
Te
0.67 0.33 0.75 | Cu2K2Te2 | K K Cu Cu Te Te 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o | data_KCuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.16
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuTe
_chemical_formula_sum 'K2 Cu2 Te2'
_cell_volume 175.97
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.0 0.0 0.0 1.0
K K1 1 0.0 0.0 0.5 1.0
Cu Cu2 1 0.33 0.67 0.75 1.0
Cu Cu3 1 0.67 0.33 0.25 1.0
Te Te4 1 0.33 0.67 0.25 1.0
Te Te5 1 0.67 0.33 0.75 1.0
| K
K 1 5.1
Cu 2 3.6 1 135
Cu 2 3.6 1 45 3 -60
Te 4 2.6 2 69 1 68
Te 3 2.6 2 69 4 -73 | mb-log-gvrh-00180 | P6_3/mmc
K (2a) [Te]1[Cu][Te][Cu][Te][Cu]1.[K][Cu]1[Te][Cu][Te][Cu][Te]1
Te (2c) [Cu][Te][Cu].[Cu]
Cu (2d) [Te][Cu]([Te])[Te] | K K Cu Cu Te Te 4.47 4.47 10.16 90 90 120 | K(CuTe)3 crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded to six equivalent Cu(1) and six equivalent Te(1) atoms to form face-sharing KCu6Te6 cuboctahedra. All K(1)-Cu(1) bond lengths are 3.60 Å. All K(1)-Te(1) bond lengths are 3.60 Å. Cu(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Cu(1) atoms. Both Cu(1)-Cu(1) bond lengths are 0.04 Å. Te(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 0.04 Å. |
P P F F F F F F F F F F | data_PF5
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.76
_cell_length_b 5.76
_cell_length_c 6.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural PF5
_chemical_formula_sum 'P2 F10'
_cell_volume 182.96
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 2 0.33 0.67 0.25 1.0
F F1 6 0.18 0.35 0.25 1.0
F F2 4 0.33 0.67 0.5 1.0
| 5.8 5.8 6.4
90 90 120
P
0.67 0.33 0.75
P
0.33 0.67 0.25
F
0.82 0.65 0.75
F
0.18 0.82 0.25
F
0.33 0.67 0.50
F
0.67 0.33 0.00
F
0.67 0.33 0.50
F
0.33 0.67 1.00
F
0.18 0.35 0.25
F
0.82 0.18 0.75
F
0.35 0.18 0.75
F
0.65 0.82 0.25 | F10P2 | P P F F F F F F F F F F 0 10 o o o 0 9 o o o 0 6 o o o 0 5 o o + 0 2 o o o 1 3 o o o 1 8 o o o 1 7 o o - 1 11 o o o 1 4 o o o | data_PF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76
_cell_length_b 5.76
_cell_length_c 6.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural PF5
_chemical_formula_sum 'P2 F10'
_cell_volume 182.96
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P10 1 0.67 0.33 0.75 1.0
P P11 1 0.33 0.67 0.25 1.0
F F0 1 0.82 0.65 0.75 1.0
F F1 1 0.18 0.82 0.25 1.0
F F2 1 0.33 0.67 0.5 1.0
F F3 1 0.67 0.33 0.0 1.0
F F4 1 0.67 0.33 0.5 1.0
F F5 1 0.33 0.67 1.0 1.0
F F6 1 0.18 0.35 0.25 1.0
F F7 1 0.82 0.18 0.75 1.0
F F8 1 0.35 0.18 0.75 1.0
F F9 1 0.65 0.82 0.25 1.0
| P
P 1 4.6
F 1 1.6 2 69
F 2 1.6 3 126 1 127
F 2 1.6 4 90 3 23
F 2 3.7 5 115 1 0
F 1 1.6 3 90 6 0
F 5 3.2 3 61 1 91
F 2 1.6 5 90 4 -120
F 1 1.6 7 90 3 -120
F 1 1.6 7 90 10 -120
F 2 1.6 5 90 4 120 | mb-log-gvrh-00185 | P6_3/mmc
P (2c) FP(F)(F)(F)F
F (4f) F[P](F)(F)F
F (6h) F[P] | P P F F F F F F F F F F 5.76 5.76 6.38 90 90 120 | PF4 is Indium-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two PF4 clusters. P(1) is bonded in a 2-coordinate geometry to two equivalent P(1), two equivalent F(1), and two equivalent F(2) atoms. Both P(1)-P(1) bond lengths are 0.06 Å. Both P(1)-F(1) bond lengths are 1.55 Å. Both P(1)-F(2) bond lengths are 1.59 Å. There are two inequivalent F sites. In the first F site, F(2) is bonded in a 3-coordinate geometry to one P(1) and two equivalent F(2) atoms. Both F(2)-F(2) bond lengths are 0.06 Å. In the second F site, F(1) is bonded in an L-shaped geometry to one P(1) and one F(1) atom. The F(1)-F(1) bond length is 0.06 Å. |
K K Zn Zn As As | data_KZnAs
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.27
_cell_length_b 4.27
_cell_length_c 10.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural KZnAs
_chemical_formula_sum 'K2 Zn2 As2'
_cell_volume 164.53
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 2 0.0 0.0 0.0 1.0
Zn Zn1 2 0.33 0.67 0.75 1.0
As As2 2 0.33 0.67 0.25 1.0
| 4.3 4.3 10.4
90 90 120
K
0.00 0.00 0.00
K
0.00 0.00 0.50
Zn
0.33 0.67 0.75
Zn
0.67 0.33 0.25
As
0.33 0.67 0.25
As
0.67 0.33 0.75 | As2K2Zn2 | K K Zn Zn As As 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o | data_KZnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27
_cell_length_b 4.27
_cell_length_c 10.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZnAs
_chemical_formula_sum 'K2 Zn2 As2'
_cell_volume 164.53
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.0 0.0 0.0 1.0
K K1 1 0.0 0.0 0.5 1.0
Zn Zn2 1 0.33 0.67 0.75 1.0
Zn Zn3 1 0.67 0.33 0.25 1.0
As As4 1 0.33 0.67 0.25 1.0
As As5 1 0.67 0.33 0.75 1.0
| K
K 1 5.2
Zn 2 3.6 1 137
Zn 2 3.6 1 43 3 -60
As 4 2.5 2 70 1 67
As 3 2.5 2 70 4 -74 | mb-log-gvrh-00209 | P6_3/mmc
K (2a) [K][As]1[Zn]([K])[As][Zn]([As][Zn]1[K])([K])[K].[K][Zn]1=[As][Zn]=[As][Zn]=[As]1.[K]
As (2c) [Zn][As]([Zn])[Zn]
Zn (2d) [As][Zn]([As])[As] | K K Zn Zn As As 4.27 4.27 10.41 90 90 120 | K(ZnAs)3 crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded to six equivalent Zn(1) and six equivalent As(1) atoms to form face-sharing KZn6As6 cuboctahedra. All K(1)-Zn(1) bond lengths are 3.57 Å. All K(1)-As(1) bond lengths are 3.57 Å. Zn(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Zn(1) atoms. Both Zn(1)-Zn(1) bond lengths are 0.04 Å. As(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent As(1) atoms. Both As(1)-As(1) bond lengths are 0.04 Å. |
Na Na Te Te Au Au | data_NaTeAu
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 8.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural NaTeAu
_chemical_formula_sum 'Na2 Te2 Au2'
_cell_volume 166.88
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.0 0.0 0.0 1.0
Te Te1 2 0.33 0.67 0.75 1.0
Au Au2 2 0.33 0.67 0.25 1.0
| 4.7 4.7 8.7
90 90 119
Na
0.00 0.00 0.00
Na
0.00 0.00 0.50
Te
0.33 0.67 0.75
Te
0.67 0.33 0.25
Au
0.33 0.67 0.25
Au
0.67 0.33 0.75 | Au2Na2Te2 | Na Na Te Te Au Au 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o | data_NaTeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 8.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTeAu
_chemical_formula_sum 'Na2 Te2 Au2'
_cell_volume 166.88
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.0 0.0 0.0 1.0
Na Na1 1 0.0 0.0 0.5 1.0
Te Te2 1 0.33 0.67 0.75 1.0
Te Te3 1 0.67 0.33 0.25 1.0
Au Au4 1 0.33 0.67 0.25 1.0
Au Au5 1 0.67 0.33 0.75 1.0
| Na
Na 1 4.3
Te 2 3.5 1 129
Te 2 3.5 1 51 3 -60
Au 4 2.7 2 67 1 70
Au 3 2.7 2 67 4 -67 | mb-log-gvrh-00214 | P6_3/mmc
Na (2a) [Au]1[Te][Au][Te][Au][Te]1.[Au]1[Te][Au][Te][Au][Te]1.[Na]
Au (2c) [Na][Te][Au]([Te][Na])[Te].[Na].[Na].[Na].[Na]
Te (2d) [Au][Te][Au].[Na].[Na].[Na].[Na].[Na].[Na].[Au] | Na Na Te Te Au Au 4.71 4.71 8.69 90 90 120 | Na(AuTe)3 crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to six equivalent Au(1) and six equivalent Te(1) atoms to form face-sharing NaTe6Au6 cuboctahedra. All Na(1)-Au(1) bond lengths are 3.46 Å. All Na(1)-Te(1) bond lengths are 3.46 Å. Au(1) is bonded in a 2-coordinate geometry to two equivalent Na(1) and two equivalent Au(1) atoms. Both Au(1)-Au(1) bond lengths are 0.05 Å. Te(1) is bonded in a 2-coordinate geometry to two equivalent Na(1) and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 0.05 Å. |
Na Na Al Al Ge Ge | data_NaAlGe
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 4.17
_cell_length_b 4.17
_cell_length_c 7.47
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 129
_chemical_formula_structural NaAlGe
_chemical_formula_sum 'Na2 Al2 Ge2'
_cell_volume 129.79
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z'
10 'y, -x, -z'
11 'x+1/2, y+1/2, -z'
12 '-y, x, -z'
13 '-x, y, z'
14 'y+1/2, x+1/2, z'
15 'x, -y, z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.0 0.5 0.36 1.0
Al Al1 2 0.0 0.0 0.0 1.0
Ge Ge2 2 0.0 0.5 0.79 1.0
| 4.2 4.2 7.5
90 90 90
Na
0.25 0.25 0.64
Na
0.75 0.75 0.36
Al
0.75 0.25 0.00
Al
0.25 0.75 0.00
Ge
0.25 0.25 0.21
Ge
0.75 0.75 0.79 | Al2Ge2Na2 | Na Na Al Al Ge Ge 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 - o + 0 2 o o + 0 3 o - + 0 3 o o + 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o + o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - - 2 5 o o - 3 5 - o - 3 5 o o - 3 4 o o o 3 4 o + o | data_NaAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17
_cell_length_b 4.17
_cell_length_c 7.47
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlGe
_chemical_formula_sum 'Na2 Al2 Ge2'
_cell_volume 129.79
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25 0.25 0.64 1.0
Na Na1 1 0.75 0.75 0.36 1.0
Al Al2 1 0.75 0.25 0.0 1.0
Al Al3 1 0.25 0.75 0.0 1.0
Ge Ge4 1 0.25 0.25 0.21 1.0
Ge Ge5 1 0.75 0.75 0.79 1.0
| Na
Na 1 3.6
Al 2 3.4 1 96
Al 3 2.9 2 64 1 93
Ge 3 2.6 4 56 2 71
Ge 1 3.1 2 55 5 -180 | mb-log-gvrh-00216 | P4/nmm
Al (2a) [Na][Ge@]12[Al][Ge]3[Al@@]42[Ge@@]([Al]1)([Na])[Al][Ge]4[Al]3.[Na].[Na]
Ge (2c) [Al][Ge]([Al])([Al])[Al].[Na][Na].[Na].[Na].[Na]
Na (2c) [Na][Ge]([Na])([Na])[Na].[Na][Ge]1[Al][Ge][Al][Ge][Al][Ge][Al]1 | Na Na Al Al Ge Ge 4.17 4.17 7.47 90 90 90 | NaAlGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded in a 5-coordinate geometry to five equivalent Ge(1) atoms. There are four shorter (3.15 Å) and one longer (3.21 Å) Na(1)-Ge(1) bond length. Al(1) is bonded to four equivalent Ge(1) atoms to form a mixture of distorted edge and corner-sharing AlGe4 tetrahedra. All Al(1)-Ge(1) bond lengths are 2.61 Å. Ge(1) is bonded in a 9-coordinate geometry to five equivalent Na(1) and four equivalent Al(1) atoms. |
Sc Cu | data_ScCu
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.26
_cell_length_b 3.26
_cell_length_c 3.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural ScCu
_chemical_formula_sum 'Sc1 Cu1'
_cell_volume 34.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.5 0.5 0.5 1.0
Cu Cu1 1 0.0 0.0 0.0 1.0
| 3.3 3.3 3.3
90 90 90
Sc
0.50 0.50 0.50
Cu
0.00 0.00 0.00 | CuSc | Sc Cu 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + | data_ScCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26
_cell_length_b 3.26
_cell_length_c 3.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu
_chemical_formula_sum 'Sc1 Cu1'
_cell_volume 34.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.5 0.5 0.5 1.0
Cu Cu1 1 0.0 0.0 0.0 1.0
| Sc
Cu 1 2.8 | mb-log-gvrh-00229 | Pm-3m
Cu (1a) [Sc]1234[Sc@@]56[Cu@]71[Sc]1894[Cu@]43[Sc]3%10%11%12[Cu@@]25[Sc]25%133[Cu@@]36[Sc]671[Cu@]18[Sc]784%10[Cu]9%1126[Sc]5317[Cu@]%12%138
Sc (1b) [Cu]12[Sc@]34[Cu]5[Sc@]61[Cu@@]17[Sc@@]85[Cu@@]53[Sc]39%101[Cu@@]14[Sc@@]42[Cu@@]63[Sc@@]27[Cu@@]94[Sc@]51[Cu@]8%102 | Sc Cu 3.26 3.26 3.26 90 90 90 | ScCu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to eight equivalent Cu(1) atoms. All Sc(1)-Cu(1) bond lengths are 2.82 Å. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms. |
Mg Rh | data_MgRh
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.13
_cell_length_b 3.13
_cell_length_c 3.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural MgRh
_chemical_formula_sum 'Mg1 Rh1'
_cell_volume 30.56
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.0 1.0
Rh Rh1 1 0.5 0.5 0.5 1.0
| 3.1 3.1 3.1
90 90 90
Mg
0.00 0.00 0.00
Rh
0.50 0.50 0.50 | MgRh | Mg Rh 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + | data_MgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13
_cell_length_b 3.13
_cell_length_c 3.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRh
_chemical_formula_sum 'Mg1 Rh1'
_cell_volume 30.56
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.0 1.0
Rh Rh1 1 0.5 0.5 0.5 1.0
| Mg
Rh 1 2.7 | mb-log-gvrh-00231 | Pm-3m
Mg (1a) [Mg]1[Rh]2[Rh]1[Rh]1[Rh]2[Rh]234[Rh]51([Mg]2)[Mg][Rh]1265[Rh]4([Mg]3)([Mg]1)([Mg]2)[Mg]6
Rh (1b) [Rh][Mg][Rh@]12[Mg][Rh]3[Mg][Rh][Mg][Rh][Mg][Rh@@]([Mg]1)([Mg]2)[Mg]3.[Rh] | Mg Rh 3.13 3.13 3.13 90 90 90 | MgRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Mg(1)-Rh(1) bond lengths are 2.71 Å. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. |
Li Cu O O | data_LiCuO2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 5.86
_cell_length_b 2.74
_cell_length_c 5.57
_cell_angle_alpha 90.0
_cell_angle_beta 118.92
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li2 Cu2 O4'
_cell_volume 78.15
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 2 0.0 0.0 0.5 1.0
Cu Cu1 2 0.0 0.0 0.0 1.0
O O2 4 0.08 0.5 0.25 1.0
| 2.7 3.2 5.1
80 74 64
Li
0.00 0.50 0.50
Cu
0.00 0.00 0.00
O
0.58 0.09 0.75
O
0.42 0.91 0.25 | CuLiO2 | Li Cu O O 0 2 - o o 0 2 - + o 0 2 o o o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 - o - 1 2 o o - | data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74
_cell_length_b 3.23
_cell_length_c 5.07
_cell_angle_alpha 80.99
_cell_angle_beta 74.34
_cell_angle_gamma 64.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li1 Cu1 O2'
_cell_volume 39.07
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.0 0.5 0.5 1.0
Cu Cu3 1 0.0 0.0 0.0 1.0
O O1 1 0.58 0.09 0.75 1.0
O O2 1 0.42 0.91 0.25 1.0
| Li
Cu 1 3.2
O 1 2.2 2 115
O 1 2.2 3 101 2 -103 | mb-log-gvrh-00234 | C2/m
Cu (1a) [O][Cu]([O])([O])[O]
Li (1c) [Li][O].[O].[O].[O].[O].[O]
O (2i) [Cu]O[Cu].[Li][Li].[Li] | Li Cu O O 2.74 3.23 5.07 80 74 64 | LiCuO2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to six equivalent O(1) atoms to form edge-sharing LiO6 octahedra. All Li(1)-O(1) bond lengths are 2.16 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.85 Å. O(1) is bonded to three equivalent Li(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 square pyramids. |
Sr Si Si Au Au | data_Sr(SiAu)2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.46
_cell_length_b 4.46
_cell_length_c 10.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Sr(SiAu)2
_chemical_formula_sum 'Sr2 Si4 Au4'
_cell_volume 203.49
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 2 0.0 0.0 0.0 1.0
Si Si1 4 0.0 0.0 0.38 1.0
Au Au2 4 0.0 0.5 0.25 1.0
| 4.5 4.5 6.0
111 111 89
Sr
0.00 0.00 0.00
Si
0.62 0.62 0.23
Si
0.38 0.38 0.77
Au
0.25 0.75 0.50
Au
0.75 0.25 0.50 | Au2Si2Sr | Sr Si Si Au Au 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o | data_Sr(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46
_cell_length_b 4.46
_cell_length_c 6.01
_cell_angle_alpha 111.81
_cell_angle_beta 111.81
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SiAu)2
_chemical_formula_sum 'Sr1 Si2 Au2'
_cell_volume 101.75
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr2 1 0.0 0.0 0.0 1.0
Si Si0 1 0.62 0.62 0.23 1.0
Si Si1 1 0.38 0.38 0.77 1.0
Au Au3 1 0.25 0.75 0.5 1.0
Au Au4 1 0.75 0.25 0.5 1.0
| Sr
Si 1 3.4
Si 1 3.9 2 69
Au 2 2.6 3 37 1 90
Au 3 2.6 2 37 4 -180 | mb-log-gvrh-00236 | I4/mmm
Sr (1a) [Sr]1[Si@]23[Si]4[Au@]56[Au@@]78[Si@]91[Si]1[Au@@]%10%11[Au@@]2([Au@]23[Si]([Au@@]1%112)[Si]1[Au@]79[Au@@]451)[Si]%10[Si]68
Au (2d) [Sr]1[Si]234[Sr][Si]561[Au]1784[Au]3[Si]38([Au]5)[Sr][Si]7([Au]2)([Au]61)[Sr]3
Si (2e) [Si][Si]123[Au]4[Au]2[Au]1[Au]34 | Sr Si Si Au Au 4.46 4.46 6.01 111 111 90 | SrAu2Si2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 16-coordinate geometry to eight equivalent Au(1) and eight equivalent Si(1) atoms. All Sr(1)-Au(1) bond lengths are 3.39 Å. All Sr(1)-Si(1) bond lengths are 3.38 Å. Au(1) is bonded in a 4-coordinate geometry to four equivalent Sr(1) and four equivalent Si(1) atoms. All Au(1)-Si(1) bond lengths are 2.60 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1), four equivalent Au(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.45 Å. |
Ca Ca Ca Ca Ca Ca V V N N N N N N | data_Ca3VN3
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 8.53
_cell_length_b 10.41
_cell_length_c 5.09
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural Ca3VN3
_chemical_formula_sum 'Ca12 V4 N12'
_cell_volume 451.89
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 8 0.21 0.38 0.75 1.0
Ca Ca1 4 0.0 0.11 0.75 1.0
V V2 4 0.0 0.3 0.25 1.0
N N3 8 0.19 0.38 0.25 1.0
N N4 4 0.0 0.13 0.25 1.0
| 5.1 6.7 6.7
101 90 90
Ca
0.75 0.83 0.60
Ca
0.25 0.17 0.40
Ca
0.25 0.11 0.89
Ca
0.75 0.89 0.11
Ca
0.25 0.60 0.83
Ca
0.75 0.40 0.17
V
0.25 0.70 0.30
V
0.75 0.30 0.70
N
0.75 0.57 0.82
N
0.25 0.43 0.18
N
0.75 0.13 0.87
N
0.25 0.87 0.13
N
0.75 0.18 0.43
N
0.25 0.82 0.57 | Ca6N6V2 | Ca Ca Ca Ca Ca Ca V V N N N N N N 0 13 o o o 0 13 + o o 0 8 o o o 0 12 o + o 0 10 o + o 1 12 - o o 1 12 o o o 1 11 o - o 1 13 o - o 1 9 o o o 2 10 - o o 2 10 o o o 2 13 o - o 2 11 o - + 2 9 o o + 3 11 o o o 3 11 + o o 3 8 o o - 3 10 o + - 3 12 o + o 4 8 - o o 4 8 o o o 4 9 o o + 4 13 o o o 4 11 o o + 5 9 o o o 5 9 + o o 5 10 o o - 5 12 o o o 5 8 o o - 6 9 o o o 6 11 o o o 6 13 o o o 7 12 o o o 7 10 o o o 7 8 o o o | data_Ca3VN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09
_cell_length_b 6.73
_cell_length_c 6.73
_cell_angle_alpha 101.33
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3VN3
_chemical_formula_sum 'Ca6 V2 N6'
_cell_volume 225.94
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca6 1 0.75 0.83 0.6 1.0
Ca Ca7 1 0.25 0.17 0.4 1.0
Ca Ca8 1 0.25 0.11 0.89 1.0
Ca Ca9 1 0.75 0.89 0.11 1.0
Ca Ca10 1 0.25 0.6 0.83 1.0
Ca Ca11 1 0.75 0.4 0.17 1.0
V V12 1 0.25 0.7 0.3 1.0
V V13 1 0.75 0.3 0.7 1.0
N N0 1 0.75 0.57 0.82 1.0
N N1 1 0.25 0.43 0.18 1.0
N N2 1 0.75 0.13 0.87 1.0
N N3 1 0.25 0.87 0.13 1.0
N N4 1 0.75 0.18 0.43 1.0
N N5 1 0.25 0.82 0.57 1.0
| Ca
Ca 1 5.0
Ca 2 3.4 1 91
Ca 1 3.4 2 91 3 180
Ca 3 3.4 1 28 2 -101
Ca 4 3.4 2 28 1 101
V 6 3.2 1 56 4 -71
V 5 3.2 2 56 3 71
N 8 1.8 1 36 5 -65
N 7 1.8 2 36 6 65
N 8 1.8 3 52 9 110
N 7 1.8 4 52 10 -110
N 8 1.8 6 36 2 65
N 7 1.8 5 36 1 -65 | mb-log-gvrh-00237 | Cmcm
N (2c) [Ca][V]([N]([Ca])([Ca])[Ca])[Ca]
Ca (2c) [N][Ca][Ca][N].[N][Ca][N].[N]
V (2c) [N][V](=[N])[N]
N (4g) [Ca][N]([V])([Ca])[Ca]
Ca (4g) [N][Ca][N].[N].[N].[N] | Ca Ca Ca Ca Ca Ca V V N N N N N N 5.09 6.73 6.73 101 90 90 | Ca3VN3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2) and four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. The Ca(1)-N(2) bond length is 2.48 Å. There are a spread of Ca(1)-N(1) bond distances ranging from 2.50-2.84 Å. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. Both Ca(2)-N(1) bond lengths are 2.65 Å. There is one shorter (2.50 Å) and two longer (2.55 Å) Ca(2)-N(2) bond lengths. V(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. The V(1)-N(2) bond length is 1.77 Å. Both V(1)-N(1) bond lengths are 1.82 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), four equivalent Ca(1), and one V(1) atom. In the second N site, N(2) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one V(1) atom to form a mixture of edge and corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 9°. |
Ca Sb Sb O O O O O O | data_Ca(SbO3)2
_symmetry_space_group_name_H-M P-31m
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 5.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 162
_chemical_formula_structural Ca(SbO3)2
_chemical_formula_sum 'Ca1 Sb2 O6'
_cell_volume 125.15
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 '-y, -x, -z'
8 'y, x, z'
9 '-x+y, y, -z'
10 'x-y, -y, z'
11 'x, x-y, -z'
12 '-x, -x+y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.0 0.0 0.0 1.0
Sb Sb1 2 0.33 0.67 0.5 1.0
O O2 6 0.0 0.37 0.28 1.0
| 5.3 5.3 5.1
90 90 120
Ca
0.00 0.00 0.00
Sb
0.33 0.67 0.50
Sb
0.67 0.33 0.50
O
0.37 0.37 0.72
O
0.63 0.00 0.72
O
0.00 0.63 0.72
O
0.37 0.00 0.28
O
0.00 0.37 0.28
O
0.63 0.63 0.28 | CaO6Sb2 | Ca Sb Sb O O O O O O 0 8 - - o 0 4 - o - 0 7 o o o 0 5 o - - 0 3 o o - 0 6 o o o 1 7 o o o 1 5 o o o 1 6 o + o 1 8 o o o 1 3 o o o 1 4 o + o 2 6 o o o 2 8 o o o 2 3 o o o 2 4 o o o 2 7 + o o 2 5 + o o | data_Ca(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 5.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(SbO3)2
_chemical_formula_sum 'Ca1 Sb2 O6'
_cell_volume 125.15
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca6 1 0.0 0.0 0.0 1.0
Sb Sb7 1 0.33 0.67 0.5 1.0
Sb Sb8 1 0.67 0.33 0.5 1.0
O O0 1 0.37 0.37 0.72 1.0
O O1 1 0.63 0.0 0.72 1.0
O O2 1 0.0 0.63 0.72 1.0
O O3 1 0.37 0.0 0.28 1.0
O O4 1 0.0 0.37 0.28 1.0
O O5 1 0.63 0.63 0.28 1.0
| Ca
Sb 1 4.0
Sb 2 3.1 1 67
O 2 2.0 3 41 1 102
O 3 2.0 4 93 2 -173
O 2 2.0 4 93 3 173
O 3 2.0 1 29 5 28
O 2 2.0 1 29 6 -28
O 3 2.0 2 41 4 180 | mb-log-gvrh-00240 | P-31m
Ca (1a) [O][Ca][O].[O].[O].[O].[O]
Sb (2d) [O][Sb]([O])[O].[O].[O].[O]
O (6k) [Sb]O[Sb].[Ca] | Ca Sb Sb O O O O O O 5.32 5.32 5.11 90 90 120 | Ca(SbO)6 crystallizes in the trigonal P-31m space group. Ca(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Ca(1)-O(1) bond lengths are 2.43 Å. Sb(1) is bonded in a 2-coordinate geometry to two equivalent Sb(1) and two equivalent O(1) atoms. Both Sb(1)-Sb(1) bond lengths are 0.05 Å. Both Sb(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Sb(1) atoms. |
V V V V V V As As C C | data_V3AsC
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 3.12
_cell_length_b 10.16
_cell_length_c 7.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural V3AsC
_chemical_formula_sum 'V12 As4 C4'
_cell_volume 243.83
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 8 0.0 0.13 0.55 1.0
V V1 4 0.0 0.45 0.75 1.0
As As2 4 0.0 0.24 0.25 1.0
C C3 4 0.0 0.5 0.0 1.0
| 3.1 5.3 7.7
90 90 107
V
0.13 0.25 0.55
V
0.55 0.09 0.25
V
0.45 0.91 0.75
V
0.13 0.25 0.95
V
0.87 0.75 0.05
V
0.87 0.75 0.45
As
0.24 0.48 0.25
As
0.76 0.52 0.75
C
0.50 0.00 0.50
C
0.50 0.00 0.00 | C2As2V6 | V V V V V V As As C C 0 8 - o o 0 8 o o o 0 6 o o o 0 7 o o o 0 7 - o o 1 9 o o o 1 8 o o o 1 6 + o o 1 6 o o o 2 8 o + o 2 9 o + + 2 7 o o o 2 7 - o o 3 9 - o + 3 9 o o + 3 6 o o + 3 7 o o o 3 7 - o o 4 9 o + o 4 9 + + o 4 6 + o o 4 6 o o o 4 7 o o - 5 8 o + o 5 8 + + o 5 6 + o o 5 6 o o o 5 7 o o o | data_V3AsC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12
_cell_length_b 5.32
_cell_length_c 7.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 107.06
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3AsC
_chemical_formula_sum 'V6 As2 C2'
_cell_volume 121.91
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V2 1 0.13 0.25 0.55 1.0
V V3 1 0.55 0.09 0.25 1.0
V V4 1 0.45 0.91 0.75 1.0
V V5 1 0.13 0.25 0.95 1.0
V V6 1 0.87 0.75 0.05 1.0
V V7 1 0.87 0.75 0.45 1.0
As As8 1 0.24 0.48 0.25 1.0
As As9 1 0.76 0.52 0.75 1.0
C C0 1 0.5 0.0 0.5 1.0
C C1 1 0.5 0.0 0.0 1.0
| V
V 1 2.9
V 1 3.7 2 126
V 1 3.1 3 65 2 138
V 2 3.7 1 94 3 -30
V 3 2.9 1 54 5 -23
As 2 2.5 5 44 6 62
As 3 2.5 4 44 1 -62
C 2 2.0 1 45 8 68
C 2 2.0 7 101 5 -62 | mb-log-gvrh-00250 | Cmcm
C (2b) [V]1[V]C2([V]1)[V][V][V]2
As (2c) [As]12[V@]34[V@]51[V@]13[V@]36[V]782[V@@]45[V@@]28[V@@]37[V@]162
V (2c) [C][V]([As])([As])[C]
V (4f) [As][V]123[C][V]([As]3)[V]([C]1)[As]2 | V V V V V V As As C C 3.12 5.32 7.69 90 90 107 | V3AsC crystallizes in the orthorhombic Cmcm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to two equivalent C(1) and three equivalent As(1) atoms. Both V(1)-C(1) bond lengths are 2.08 Å. All V(1)-As(1) bond lengths are 2.56 Å. In the second V site, V(2) is bonded in a distorted bent 150 degrees geometry to two equivalent C(1) and two equivalent As(1) atoms. Both V(2)-C(1) bond lengths are 1.99 Å. Both V(2)-As(1) bond lengths are 2.48 Å. C(1) is bonded to two equivalent V(2) and four equivalent V(1) atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 30°. As(1) is bonded in a 8-coordinate geometry to two equivalent V(2) and six equivalent V(1) atoms. |
Yb Yb Yb In In In Ge Ge Au | data_Yb3In3Ge2Au
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.39
_cell_length_b 7.39
_cell_length_c 4.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural Yb3In3Ge2Au
_chemical_formula_sum 'Yb3 In3 Ge2 Au1'
_cell_volume 211.11
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 3 0.0 0.42 0.5 1.0
In In1 3 0.0 0.75 0.0 1.0
Ge Ge2 2 0.33 0.67 0.0 1.0
Au Au3 1 0.0 0.0 0.5 1.0
| 7.4 7.4 4.5
90 90 120
Yb
0.42 0.00 0.50
Yb
1.00 0.42 0.50
Yb
0.58 0.58 0.50
In
0.75 0.00 0.00
In
1.00 0.75 0.00
In
0.25 0.25 0.00
Ge
0.33 0.67 0.00
Ge
0.67 0.33 0.00
Au
1.00 0.00 0.50 | AuGe2In3Yb3 | Yb Yb Yb In In In Ge Ge Au 0 4 - - o 0 4 - - + 0 1 - - o 0 1 o o o 0 5 o o o 0 5 o o + 0 2 o o o 0 2 o - o 0 8 - o o 0 6 o - o 0 6 o - + 0 3 o o o 0 3 o o + 0 7 o o o 0 7 o o + 1 3 o o o 1 3 o o + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 2 o o o 1 2 + o o 1 5 + o o 1 5 + o + 1 8 o o o 1 6 + o o 1 6 + o + 2 5 o o o 2 5 o o + 2 3 o + o 2 3 o + + 2 6 o o o 2 6 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 8 o + o 3 6 o - o 3 7 o o o 3 4 o - o 3 8 o o - 3 8 o o o 3 5 + o o 4 7 o o o 4 8 o + - 4 8 o + o 4 5 + + o 4 6 + o o 5 8 - o - 5 8 - o o 5 6 o o o 5 7 o o o | data_Yb3In3Ge2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39
_cell_length_b 7.39
_cell_length_c 4.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3In3Ge2Au
_chemical_formula_sum 'Yb3 In3 Ge2 Au1'
_cell_volume 211.1
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.42 0.0 0.5 1.0
Yb Yb1 1 1.0 0.42 0.5 1.0
Yb Yb2 1 0.58 0.58 0.5 1.0
In In3 1 0.75 0.0 0.0 1.0
In In4 1 1.0 0.75 0.0 1.0
In In5 1 0.25 0.25 0.0 1.0
Ge Ge6 1 0.33 0.67 0.0 1.0
Ge Ge7 1 0.67 0.33 0.0 1.0
Au Au8 1 1.0 0.0 0.5 1.0
| Yb
Yb 1 3.8
Yb 1 3.8 2 60
In 1 3.3 2 58 3 127
In 2 3.3 3 58 4 87
In 3 3.3 1 58 5 87
Ge 6 2.8 3 61 5 -87
Ge 5 2.8 4 30 6 0
Au 4 2.9 2 57 1 -101 | mb-log-gvrh-00255 | P-62m
Au (1b) [In]12[In]3[In]1[Au]1423[In]2[In]1[In]42.[Yb].[Yb].[Yb]
Ge (2c) [Yb]12[Yb]3[Yb]1[In]1[Ge@]45[In]2[Yb]2[Yb]([In]34)[Yb@]152
In (3f) [Yb]1[Au@]23[Yb][Yb@@]41[Ge@]15[Yb]6[Au]78([In]2[In]37)[In]1[Ge@]14[Yb@]56[Yb]81
Yb (3g) [Yb][Yb]1[Ge@]23[In]4[Yb][Yb]5[Ge@]64[Yb]4783[Ge@]31[In]4[Ge@]58[In]1[In]3[Au]371[In]2[In]63 | Yb Yb Yb In In In Ge Ge Au 7.39 7.39 4.46 90 90 120 | Yb3AuIn3Ge6 crystallizes in the hexagonal P-62m space group. Yb(1) is bonded in a 1-coordinate geometry to one Au(1) and six equivalent In(1) atoms. The Yb(1)-Au(1) bond length is 3.10 Å. There are two shorter (3.30 Å) and four longer (3.51 Å) Yb(1)-In(1) bond lengths. Au(1) is bonded in a distorted q6 geometry to three equivalent Yb(1) and six equivalent In(1) atoms. All Au(1)-In(1) bond lengths are 2.90 Å. In(1) is bonded in a 12-coordinate geometry to six equivalent Yb(1), two equivalent Au(1), two equivalent In(1), and two equivalent Ge(1) atoms. Both In(1)-In(1) bond lengths are 3.20 Å. Both In(1)-Ge(1) bond lengths are 2.78 Å. Ge(1) is bonded in a 2-coordinate geometry to one In(1) and two equivalent Ge(1) atoms. Both Ge(1)-Ge(1) bond lengths are 0.07 Å. |
Cs Cs Nb F F F F F F | data_Cs2NbF6
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 6.53
_cell_length_b 6.53
_cell_length_c 5.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 164
_chemical_formula_structural Cs2NbF6
_chemical_formula_sum 'Cs2 Nb1 F6'
_cell_volume 185.7
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 2 0.33 0.67 0.7 1.0
Nb Nb1 1 0.0 0.0 0.0 1.0
F F2 6 0.15 0.31 0.21 1.0
| 6.5 6.5 5.0
90 90 120
Cs
0.67 0.33 0.30
Cs
0.33 0.67 0.70
Nb
0.00 0.00 0.00
F
0.85 0.15 0.79
F
0.85 0.69 0.79
F
0.31 0.15 0.79
F
0.15 0.85 0.21
F
0.15 0.31 0.21
F
0.69 0.85 0.21 | Cs2F6Nb | Cs Cs Nb F F F F F F 0 7 o o o 0 7 + o o 0 5 o o - 0 5 o o o 0 6 o - o 0 6 + o o 0 8 o o o 0 8 o - o 0 4 o o - 0 4 o o o 0 3 o o - 0 3 o o o 1 3 - o o 1 3 o + o 1 6 o o o 1 6 o o + 1 5 o + o 1 5 o o o 1 4 - o o 1 4 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 8 o o + 2 4 - - - 2 8 - - o 2 3 - o - 2 6 o - o 2 5 o o - 2 7 o o o | data_Cs2NbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53
_cell_length_b 6.53
_cell_length_c 5.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NbF6
_chemical_formula_sum 'Cs2 Nb1 F6'
_cell_volume 185.7
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs7 1 0.67 0.33 0.3 1.0
Cs Cs8 1 0.33 0.67 0.7 1.0
Nb Nb6 1 0.0 0.0 0.0 1.0
F F0 1 0.85 0.15 0.79 1.0
F F1 1 0.85 0.69 0.79 1.0
F F2 1 0.31 0.15 0.79 1.0
F F3 1 0.15 0.85 0.21 1.0
F F4 1 0.15 0.31 0.21 1.0
F F5 1 0.69 0.85 0.21 1.0
| Cs
Cs 1 4.3
Nb 1 4.1 2 76
F 1 3.2 2 102 3 -124
F 1 3.2 2 50 4 -46
F 1 3.2 2 50 5 92
F 2 3.2 3 73 1 122
F 3 2.0 2 12 1 -87
F 2 3.2 1 50 5 88 | mb-log-gvrh-00257 | P-3m1
Nb (1a) F[Nb](F)(F)(F)(F)F
Cs (2d) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
F (6i) F[Nb](F)F | Cs Cs Nb F F F F F F 6.53 6.53 5.03 90 90 120 | (Cs)6NbF12 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two Cs clusters and one NbF12 cluster. In each Cs cluster, Cs(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1) atoms. Both Cs(1)-Cs(1) bond lengths are 0.07 Å. In the NbF12 cluster, Nb(1) is bonded in a cuboctahedral geometry to twelve equivalent F(1) atoms. All Nb(1)-F(1) bond lengths are 2.05 Å. F(1) is bonded in a distorted single-bond geometry to one Nb(1) and one F(1) atom. The F(1)-F(1) bond length is 0.07 Å. |
P P P P P P P P Pt Pt Pt Pt | data_P2Pt
_symmetry_space_group_name_H-M Pa-3
_cell_length_a 5.75
_cell_length_b 5.75
_cell_length_c 5.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 205
_chemical_formula_structural P2Pt
_chemical_formula_sum 'P8 Pt4'
_cell_volume 190.58
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'
9 'z, x, y'
10 '-z, -x, -y'
11 'z+1/2, -x+1/2, -y'
12 '-z+1/2, x+1/2, y'
13 '-z, x+1/2, -y+1/2'
14 'z, -x+1/2, y+1/2'
15 '-z+1/2, -x, y+1/2'
16 'z+1/2, x, -y+1/2'
17 'y, z, x'
18 '-y, -z, -x'
19 '-y, z+1/2, -x+1/2'
20 'y, -z+1/2, x+1/2'
21 '-y+1/2, -z, x+1/2'
22 'y+1/2, z, -x+1/2'
23 'y+1/2, -z+1/2, -x'
24 '-y+1/2, z+1/2, x'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 8 0.11 0.61 0.89 1.0
Pt Pt1 4 0.0 0.0 0.0 1.0
| 5.8 5.8 5.8
90 90 90
P
0.39 0.39 0.39
P
0.11 0.61 0.89
P
0.89 0.11 0.61
P
0.61 0.89 0.11
P
0.61 0.61 0.61
P
0.89 0.39 0.11
P
0.11 0.89 0.39
P
0.39 0.11 0.89
Pt
0.00 0.00 0.00
Pt
0.50 0.00 0.50
Pt
0.50 0.50 0.00
Pt
0.00 0.50 0.50 | P8Pt4 | P P P P P P P P Pt Pt Pt Pt 0 11 o o o 0 9 o o o 0 10 o o o 0 4 o o o 1 11 o o o 1 5 - o + 1 8 o + + 1 10 o o + 2 9 o o o 2 6 + - o 2 8 + o + 2 11 + o o 3 10 o o o 3 7 o + - 3 9 o + o 3 8 + + o 4 10 o o + 4 9 o + o 4 11 + o o 5 10 o o o 5 8 + o o 5 11 + o o 6 11 o o o 6 8 o + o 6 9 o + o 7 8 o o + 7 9 o o o 7 10 o o + | data_P2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75
_cell_length_b 5.75
_cell_length_c 5.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Pt
_chemical_formula_sum 'P8 Pt4'
_cell_volume 190.58
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.39 0.39 0.39 1.0
P P1 1 0.11 0.61 0.89 1.0
P P2 1 0.89 0.11 0.61 1.0
P P3 1 0.61 0.89 0.11 1.0
P P4 1 0.61 0.61 0.61 1.0
P P5 1 0.89 0.39 0.11 1.0
P P6 1 0.11 0.89 0.39 1.0
P P7 1 0.39 0.11 0.89 1.0
Pt Pt8 1 0.0 0.0 0.0 1.0
Pt Pt9 1 0.5 0.0 0.5 1.0
Pt Pt10 1 0.5 0.5 0.0 1.0
Pt Pt11 1 0.0 0.5 0.5 1.0
| P
P 1 3.5
P 1 3.5 2 104
P 1 3.5 2 104 3 -109
P 1 2.2 2 66 3 -54
P 1 3.3 3 58 4 36
P 2 3.3 1 58 4 36
P 1 3.3 3 58 2 -36
Pt 1 3.9 6 103 7 111
Pt 1 2.4 3 43 8 -60
Pt 1 2.4 4 43 6 -60
Pt 1 2.4 2 43 7 -60 | mb-log-gvrh-00258 | Pa-3
Pt (4a) [P][Pt]([P])([P])([P])([P])[P]
P (8c) [P][P]([Pt])([Pt])[Pt] | P P P P P P P P Pt Pt Pt Pt 5.75 5.75 5.75 90 90 90 | PtP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. Pt(1) is bonded to six equivalent P(1) atoms to form PtP6 octahedra that share corners with twelve equivalent Pt(1)P6 octahedra and corners with six equivalent P(1)PPt3 tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Pt(1)-P(1) bond lengths are 2.41 Å. P(1) is bonded to three equivalent Pt(1) and one P(1) atom to form PPPt3 tetrahedra that share corners with three equivalent Pt(1)P6 octahedra and corners with fifteen equivalent P(1)PPt3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. The P(1)-P(1) bond length is 2.19 Å. |
Cs Cs Hg F F F F | data_Cs2HgF4
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.75
_cell_length_b 4.75
_cell_length_c 14.66
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Cs2HgF4
_chemical_formula_sum 'Cs4 Hg2 F8'
_cell_volume 331.22
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 4 0.0 0.0 0.36 1.0
Hg Hg1 2 0.0 0.0 0.0 1.0
F F2 4 0.0 0.0 0.16 1.0
F F3 4 0.0 0.5 0.0 1.0
| 4.8 4.8 8.1
107 107 89
Cs
0.36 0.36 0.71
Cs
0.64 0.64 0.29
Hg
0.00 0.00 0.00
F
0.16 0.16 0.31
F
0.84 0.84 0.69
F
0.50 0.00 0.00
F
0.00 0.50 0.00 | Cs2F4Hg | Cs Cs Hg F F F F 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 6 o o + 0 6 + o + 0 5 o o + 0 5 o + + 1 6 o o o 1 6 + o o 1 5 o o o 1 5 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 6 o o o 2 6 o - o 2 5 - o o 2 5 o o o 2 3 o o o | data_Cs2HgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75
_cell_length_b 4.75
_cell_length_c 8.06
_cell_angle_alpha 107.14
_cell_angle_beta 107.14
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgF4
_chemical_formula_sum 'Cs2 Hg1 F4'
_cell_volume 165.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs4 1 0.36 0.36 0.71 1.0
Cs Cs5 1 0.64 0.64 0.29 1.0
Hg Hg6 1 0.0 0.0 0.0 1.0
F F0 1 0.16 0.16 0.31 1.0
F F1 1 0.84 0.84 0.69 1.0
F F2 1 0.5 0.0 0.0 1.0
F F3 1 0.0 0.5 0.0 1.0
| Cs
Cs 1 4.6
Hg 2 4.0 1 75
F 3 2.3 1 0 2 0
F 2 3.0 1 47 4 180
F 3 2.4 2 53 4 -118
F 3 2.4 2 53 4 118 | mb-log-gvrh-00268 | I4/mmm
Hg (1a) F[Hg]F.[F].[F].[F].[F]
F (2c) [Cs][Hg][Cs].F[Cs].[Cs][Hg]
Cs (2e) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F]
F (2e) F[Hg].[Cs] | Cs Cs Hg F F F F 4.75 4.75 8.06 107 107 90 | Cs2HgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a 9-coordinate geometry to four equivalent F(2) and five equivalent F(1) atoms. All Cs(1)-F(2) bond lengths are 3.14 Å. There is one shorter (2.93 Å) and four longer (3.37 Å) Cs(1)-F(1) bond lengths. Hg(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedra are not tilted. Both Hg(1)-F(1) bond lengths are 2.35 Å. All Hg(1)-F(2) bond lengths are 2.38 Å. There are two inequivalent F sites. In the first F site, F(2) is bonded to four equivalent Cs(1) and two equivalent Hg(1) atoms to form FCs4Hg2 octahedra that share corners with two equivalent F(2)Cs4Hg2 octahedra, corners with twelve equivalent F(1)Cs5Hg octahedra, edges with two equivalent F(2)Cs4Hg2 octahedra, faces with four equivalent F(2)Cs4Hg2 octahedra, and faces with four equivalent F(1)Cs5Hg octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second F site, F(1) is bonded to five equivalent Cs(1) and one Hg(1) atom to form distorted FCs5Hg octahedra that share corners with five equivalent F(1)Cs5Hg octahedra, corners with twelve equivalent F(2)Cs4Hg2 octahedra, edges with eight equivalent F(1)Cs5Hg octahedra, and faces with four equivalent F(2)Cs4Hg2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. |
Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt | data_Si3MoPt2
_symmetry_space_group_name_H-M Pmc2_1
_cell_length_a 3.51
_cell_length_b 9.25
_cell_length_c 5.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 26
_chemical_formula_structural Si3MoPt2
_chemical_formula_sum 'Si6 Mo2 Pt4'
_cell_volume 179.84
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x, y, z'
4 'x, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 2 0.0 0.13 0.34 1.0
Si Si1 2 0.5 0.22 0.68 1.0
Si Si2 2 0.5 0.44 0.17 1.0
Mo Mo3 2 0.0 0.39 0.5 1.0
Pt Pt4 2 0.0 0.29 1.0 1.0
Pt Pt5 2 0.5 0.03 0.0 1.0
| 3.5 9.3 5.5
90 90 90
Si
0.50 0.44 0.17
Si
0.50 0.78 0.18
Si
0.00 0.13 0.34
Si
0.50 0.56 0.67
Si
0.50 0.22 0.68
Si
0.00 0.87 0.84
Mo
0.00 0.61 1.00
Mo
0.00 0.39 0.50
Pt
0.00 0.29 1.00
Pt
0.50 0.03 0.00
Pt
0.00 0.71 0.50
Pt
0.50 0.97 0.50 | Mo2Pt4Si6 | Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt 0 8 o o - 0 8 + o - 0 7 o o o 0 7 + o o 0 6 o o - 0 6 + o - 1 6 o o - 1 6 + o - 1 10 o o o 1 10 + o o 1 5 o o - 1 5 + o - 1 9 o + o 1 11 o o o 2 9 - o o 2 9 o o o 2 11 - - o 2 11 o - o 2 4 - o o 2 4 o o o 2 8 o o - 2 7 o o o 3 7 o o o 3 7 + o o 3 10 o o o 3 10 + o o 3 6 o o o 3 6 + o o 4 7 o o o 4 7 + o o 4 8 o o o 4 8 + o o 4 11 o - o 4 9 o o + 5 11 - o o 5 11 o o o 5 9 - + + 5 9 o + + 5 10 o o o 5 6 o o o 6 8 o o o 6 10 o o o 6 10 o o + 7 8 o o - 7 8 o o o 7 10 o o o 8 9 - o + 8 9 o o + 9 11 o - - 9 11 o - o 10 11 - o o 10 11 o o o | data_Si3MoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51
_cell_length_b 9.25
_cell_length_c 5.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3MoPt2
_chemical_formula_sum 'Si6 Mo2 Pt4'
_cell_volume 179.84
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.5 0.44 0.17 1.0
Si Si1 1 0.5 0.78 0.18 1.0
Si Si2 1 0.0 0.13 0.34 1.0
Si Si3 1 0.5 0.56 0.67 1.0
Si Si4 1 0.5 0.22 0.68 1.0
Si Si5 1 0.0 0.87 0.84 1.0
Mo Mo6 1 0.0 0.61 1.0 1.0
Mo Mo7 1 0.0 0.39 0.5 1.0
Pt Pt8 1 0.0 0.29 1.0 1.0
Pt Pt9 1 0.5 0.03 0.0 1.0
Pt Pt10 1 0.0 0.71 0.5 1.0
Pt Pt11 1 0.5 0.97 0.5 1.0
| Si
Si 1 3.2
Si 1 3.5 2 144
Si 1 3.0 2 65 3 -60
Si 3 2.7 4 39 1 120
Si 4 3.5 2 75 1 -149
Mo 4 2.6 6 49 5 -22
Mo 4 2.5 1 54 5 -59
Pt 5 2.5 8 70 7 43
Pt 3 2.7 1 76 5 -108
Pt 6 2.4 4 44 2 46
Pt 2 2.5 6 40 11 171 | mb-log-gvrh-00296 | Pmc2_1
Pt (2a) [Pt]1[Si]2[Pt][Si]3[Pt]4562[Si]1[Mo@@]34[Mo]([Si]5)[Si]6
Si (2a) [Si]1[Pt]2[Pt]3[Si]4562[Mo]21[Si][Pt]5[Pt]6[Pt]342
Mo (2a) [Si][Pt]1[Si][Mo]23([Si]1)([Si][Pt][Si]2)[Si][Pt][Si]3
Pt (2b) [Pt]1[Si]2[Pt]3[Si][Pt]4562[Si@@]1([Pt][Si]34)[Pt]([Si]5)[Si]6
Si (2b) [Si]1[Mo]234[Mo]561[Si]1784[Pt]2[Mo]231[Mo]68([Pt]57)[Si]2
Si (2b) [Si]1[Pt]23[Si][Mo]456[Mo]71([Si]1834[Pt]2([Pt]71)[Pt]68)[Si]5 | Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt 3.51 9.25 5.54 90 90 90 | MoPt2Si3 crystallizes in the orthorhombic Pmc2_1 space group. Mo(1) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(2), and four equivalent Si(3) atoms. The Mo(1)-Si(1) bond length is 2.56 Å. Both Mo(1)-Si(2) bond lengths are 2.56 Å. There are two shorter (2.54 Å) and two longer (2.58 Å) Mo(1)-Si(3) bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. The Pt(1)-Si(1) bond length is 2.40 Å. Both Pt(1)-Si(2) bond lengths are 2.58 Å. Both Pt(1)-Si(3) bond lengths are 2.43 Å. In the second Pt site, Pt(2) is bonded in a 6-coordinate geometry to two equivalent Si(2) and four equivalent Si(1) atoms. There is one shorter (2.50 Å) and one longer (2.52 Å) Pt(2)-Si(2) bond length. There are two shorter (2.46 Å) and two longer (2.74 Å) Pt(2)-Si(1) bond lengths. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to one Mo(1), one Pt(1), and four equivalent Pt(2) atoms. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Pt(1), and two equivalent Pt(2) atoms. In the third Si site, Si(3) is bonded in a 6-coordinate geometry to four equivalent Mo(1) and two equivalent Pt(1) atoms. |
K K K K Ag Ag P P | data_K2AgP
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 9.94
_cell_length_b 7.75
_cell_length_c 6.05
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural K2AgP
_chemical_formula_sum 'K8 Ag4 P4'
_cell_volume 466.14
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.17 0.14 0.75 1.0
Ag Ag1 4 0.0 0.5 0.0 1.0
P P2 4 0.0 0.25 0.25 1.0
| 6.1 6.3 6.3
104 90 90
K
0.75 0.31 0.97
K
0.75 0.97 0.31
K
0.25 0.69 0.03
K
0.25 0.03 0.69
Ag
0.50 0.50 0.50
Ag
0.00 0.50 0.50
P
0.75 0.75 0.75
P
0.25 0.25 0.25 | Ag2K4P2 | K K K K Ag Ag P P 0 3 o o o 0 3 + o o 0 7 o o + 0 7 + o + 0 2 o o + 0 2 + o + 0 4 o o o 0 4 o o + 0 6 o - o 0 6 o o o 0 1 o - o 0 1 o - + 0 1 o o + 0 5 + o o 0 5 + o + 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 7 o + o 1 7 + + o 1 3 o + o 1 3 + + o 1 6 o o - 1 6 o o o 1 5 + o o 1 5 + + o 2 5 o o - 2 5 o o o 2 6 - o - 2 6 o o - 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o + - 2 3 o + o 2 7 o o o 2 7 o + o 3 5 o - o 3 5 o o o 3 6 - - o 3 6 o - o 3 4 o - o 3 4 o o o 3 7 o o o 3 7 o o + 4 7 o o o 4 6 o o o 5 6 - o o 5 7 o o o | data_K2AgP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05
_cell_length_b 6.3
_cell_length_c 6.3
_cell_angle_alpha 104.13
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgP
_chemical_formula_sum 'K4 Ag2 P2'
_cell_volume 233.07
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K2 1 0.75 0.31 0.97 1.0
K K3 1 0.75 0.97 0.31 1.0
K K4 1 0.25 0.69 0.03 1.0
K K5 1 0.25 0.03 0.69 1.0
Ag Ag6 1 0.5 0.5 0.5 1.0
Ag Ag7 1 0.0 0.5 0.5 1.0
P P0 1 0.75 0.75 0.75 1.0
P P1 1 0.25 0.25 0.25 1.0
| K
K 1 6.5
K 2 3.7 1 90
K 1 3.7 3 60 2 180
Ag 1 3.8 2 30 3 0
Ag 5 3.0 3 66 4 -40
P 5 2.5 1 62 2 -19
P 5 2.5 6 52 3 -72 | mb-log-gvrh-00306 | Cmcm
Ag (2b) [Ag]1[P][Ag]21[Ag][P]2
P (2c) [K][P]1([K])[Ag][Ag]1.[K][K]
K (4g) [K][P]1([K])[Ag][Ag]1.[K]P([Ag]=[Ag]P([K])[K])[K].[K][P][K] | K K K K Ag Ag P P 6.05 6.3 6.3 104 90 90 | K2AgP crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent Ag(1) and four equivalent P(1) atoms. Both K(1)-Ag(1) bond lengths are 3.60 Å. There are a spread of K(1)-P(1) bond distances ranging from 3.39-3.57 Å. Ag(1) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent P(1) atoms. Both Ag(1)-P(1) bond lengths are 2.46 Å. P(1) is bonded in a 10-coordinate geometry to eight equivalent K(1) and two equivalent Ag(1) atoms. |
Cu Cu Cu Cu Si Si Te Te Te Te Te Te | data_Cu2SiTe3
_symmetry_space_group_name_H-M Cc
_cell_length_a 7.3
_cell_length_b 12.67
_cell_length_c 7.31
_cell_angle_alpha 90.0
_cell_angle_beta 109.16
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 9
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu8 Si4 Te12'
_cell_volume 638.17
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 4 0.41 0.42 0.5 1.0
Cu Cu1 4 0.42 0.25 1.0 1.0
Si Si2 4 0.43 0.91 0.01 1.0
Te Te3 4 0.29 0.08 0.13 1.0
Te Te4 4 0.3 0.25 0.63 1.0
Te Te5 4 0.3 0.42 0.12 1.0
| 8.5 12.6 7.3
30 54 59
Cu
1.00 1.00 0.00
Cu
1.00 0.67 0.01
Cu
0.50 0.33 0.99
Cu
0.50 0.67 0.00
Si
0.01 0.34 1.00
Si
0.51 1.00 1.00
Te
0.13 1.00 0.25
Te
0.12 0.33 0.26
Te
0.62 1.00 0.26
Te
0.13 0.66 0.26
Te
0.63 0.34 0.24
Te
0.63 0.67 0.24 | Cu4Si2Te6 | Cu Cu Cu Cu Si Si Te Te Te Te Te Te 0 8 o o o 0 9 + o o 0 7 + + - 0 6 + o o 1 11 o o o 1 7 + o o 1 9 + o o 1 6 + o - 2 7 o o + 2 8 o - + 2 11 o o o 2 10 o o + 3 9 o o o 3 10 o o o 3 8 o o - 3 11 o o o 4 10 - o + 4 6 o - + 4 7 o o + 4 9 o o o 5 6 o o + 5 11 o o + 5 10 o + o 5 8 o o + | data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46
_cell_length_b 12.65
_cell_length_c 7.3
_cell_angle_alpha 30.06
_cell_angle_beta 54.64
_cell_angle_gamma 59.94
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu4 Si2 Te6'
_cell_volume 319.08
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 1.0 1.0 0.0 1.0
Cu Cu1 1 1.0 0.67 0.01 1.0
Cu Cu2 1 0.5 0.33 0.99 1.0
Cu Cu3 1 0.5 0.67 0.0 1.0
Si Si4 1 0.01 0.34 1.0 1.0
Si Si5 1 0.51 1.0 1.0 1.0
Te Te6 1 0.13 1.0 0.25 1.0
Te Te7 1 0.12 0.33 0.26 1.0
Te Te8 1 0.62 1.0 0.26 1.0
Te Te9 1 0.13 0.66 0.26 1.0
Te Te10 1 0.63 0.34 0.24 1.0
Te Te11 1 0.63 0.67 0.24 1.0
| Cu
Cu 1 4.1
Cu 2 4.2 1 91
Cu 3 4.1 2 61 1 124
Si 3 4.1 4 61 2 180
Si 1 5.9 3 91 2 -178
Te 5 4.9 4 65 3 75
Te 5 4.9 4 66 3 -144
Te 1 2.6 7 23 6 -1
Te 5 2.5 4 36 8 -68
Te 4 2.6 10 108 8 -28
Te 4 2.6 2 35 3 37 | mb-log-gvrh-00313 | P1
Te (1a) [Cu][Te][Cu].[Si].[Si]
Te (1a) [Cu][Te][Cu].[Si].[Si]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Cu (1a) [Te][Cu]([Te])([Te])[Te]
Cu (1a) [Te][Cu]([Te])([Te])[Te]
Cu (1a) [Te][Cu]([Te])([Te])[Te]
Cu (1a) [Te][Cu]([Te])([Te])[Te]
Si (1a) [Te][Si]([Te])([Te])[Te]
Si (1a) [Te][Si]([Te])([Te])[Te] | Cu Cu Cu Cu Si Si Te Te Te Te Te Te 8.46 12.65 7.3 30 54 59 | Cu2SiTe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Te(1), one Te(2), and two equivalent Te(3) atoms to form CuTe4 tetrahedra that share corners with two equivalent Cu(1)Te4 tetrahedra, corners with five equivalent Cu(2)Te4 tetrahedra, and corners with five equivalent Si(1)Te4 tetrahedra. The Cu(1)-Te(1) bond length is 2.62 Å. The Cu(1)-Te(2) bond length is 2.59 Å. There is one shorter (2.45 Å) and one longer (2.63 Å) Cu(1)-Te(3) bond length. In the second Cu site, Cu(2) is bonded to one Te(1), one Te(3), and two equivalent Te(2) atoms to form CuTe4 tetrahedra that share corners with two equivalent Cu(2)Te4 tetrahedra, corners with five equivalent Cu(1)Te4 tetrahedra, and corners with five equivalent Si(1)Te4 tetrahedra. The Cu(2)-Te(1) bond length is 2.65 Å. The Cu(2)-Te(3) bond length is 2.58 Å. There is one shorter (2.55 Å) and one longer (2.62 Å) Cu(2)-Te(2) bond length. Si(1) is bonded to one Te(2), one Te(3), and two equivalent Te(1) atoms to form SiTe4 tetrahedra that share corners with two equivalent Si(1)Te4 tetrahedra, corners with five equivalent Cu(1)Te4 tetrahedra, and corners with five equivalent Cu(2)Te4 tetrahedra. The Si(1)-Te(2) bond length is 2.52 Å. The Si(1)-Te(3) bond length is 2.56 Å. There is one shorter (2.63 Å) and one longer (2.65 Å) Si(1)-Te(1) bond length. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cu(1), one Cu(2), and two equivalent Si(1) atoms to form TeCu2Si2 tetrahedra that share corners with two equivalent Te(1)Cu2Si2 tetrahedra, corners with five equivalent Te(2)Cu3Si tetrahedra, and corners with five equivalent Te(3)Cu3Si tetrahedra. In the second Te site, Te(2) is bonded to one Cu(1), two equivalent Cu(2), and one Si(1) atom to form TeCu3Si tetrahedra that share corners with two equivalent Te(2)Cu3Si tetrahedra, corners with five equivalent Te(1)Cu2Si2 tetrahedra, and corners with five equivalent Te(3)Cu3Si tetrahedra. In the third Te site, Te(3) is bonded to one Cu(2), two equivalent Cu(1), and one Si(1) atom to form TeCu3Si tetrahedra that share corners with two equivalent Te(3)Cu3Si tetrahedra, corners with five equivalent Te(1)Cu2Si2 tetrahedra, and corners with five equivalent Te(2)Cu3Si tetrahedra. |
Tb B B | data_TbB2
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 3.31
_cell_length_b 3.31
_cell_length_c 3.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 191
_chemical_formula_structural TbB2
_chemical_formula_sum 'Tb1 B2'
_cell_volume 36.97
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z'
4 '-x+y, -x, -z'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z'
8 'x, y, -z'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z'
12 '-y, x-y, -z'
13 '-y, -x, -z'
14 'y, x, z'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z'
18 'x-y, -y, z'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z'
22 '-x, -x+y, z'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.0 0.0 0.0 1.0
B B1 2 0.33 0.67 0.5 1.0
| 3.3 3.3 3.9
90 90 119
Tb
0.00 0.00 0.00
B
0.33 0.67 0.50
B
0.67 0.33 0.50 | B2Tb | Tb B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o | data_TbB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31
_cell_length_b 3.31
_cell_length_c 3.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB2
_chemical_formula_sum 'Tb1 B2'
_cell_volume 36.97
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb2 1 0.0 0.0 0.0 1.0
B B0 1 0.33 0.67 0.5 1.0
B B1 1 0.67 0.33 0.5 1.0
| Tb
B 1 2.7
B 2 1.9 1 70 | mb-log-gvrh-00319 | P6/mmm
Tb (1a) [Tb]B1[B]B2[Tb][B@]34B5[Tb]B1[B]B2[Tb]3B5B([B]([B]4)([Tb])[Tb])[Tb]
B (2d) [B]B([B])[B] | Tb B B 3.31 3.31 3.9 90 90 120 | TbB6 crystallizes in the hexagonal P6/mmm space group. Tb(1) is bonded to twelve equivalent B(1) atoms to form face-sharing TbB12 cuboctahedra. All Tb(1)-B(1) bond lengths are 2.72 Å. B(1) is bonded in a 2-coordinate geometry to two equivalent Tb(1) and two equivalent B(1) atoms. Both B(1)-B(1) bond lengths are 0.03 Å. |
Er Er Si Si O O O O O O O | data_Er2Si2O7
_symmetry_space_group_name_H-M C2/m
_cell_length_a 6.86
_cell_length_b 9.0
_cell_length_c 4.77
_cell_angle_alpha 90.0
_cell_angle_beta 102.08
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Er2Si2O7
_chemical_formula_sum 'Er4 Si4 O14'
_cell_volume 288.08
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 4 0.0 0.31 0.0 1.0
Si Si1 4 0.22 0.0 0.41 1.0
O O2 8 0.24 0.15 0.22 1.0
O O3 4 0.12 0.5 0.29 1.0
O O4 2 0.0 0.0 0.5 1.0
| 4.8 5.7 5.7
105 97 97
Er
0.00 0.31 0.69
Er
0.00 0.69 0.31
Si
0.41 0.22 0.22
Si
0.59 0.78 0.78
O
0.78 0.92 0.61
O
0.22 0.39 0.08
O
0.22 0.08 0.39
O
0.78 0.61 0.92
O
0.50 0.00 0.00
O
0.29 0.62 0.62
O
0.71 0.38 0.38 | Er2O7Si2 | Er Er Si Si O O O O O O O 0 4 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 - o - 1 10 - o o 1 4 - o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o + + 3 7 o o o 3 4 o o o | data_Er2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77
_cell_length_b 5.66
_cell_length_c 5.66
_cell_angle_alpha 105.37
_cell_angle_beta 97.29
_cell_angle_gamma 97.29
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Si2O7
_chemical_formula_sum 'Er2 Si2 O7'
_cell_volume 144.04
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er9 1 0.0 0.31 0.69 1.0
Er Er10 1 0.0 0.69 0.31 1.0
Si Si7 1 0.41 0.22 0.22 1.0
Si Si8 1 0.59 0.78 0.78 1.0
O O0 1 0.78 0.92 0.61 1.0
O O1 1 0.22 0.39 0.08 1.0
O O2 1 0.22 0.08 0.39 1.0
O O3 1 0.78 0.61 0.92 1.0
O O4 1 0.5 0.0 0.0 1.0
O O5 1 0.29 0.62 0.62 1.0
O O6 1 0.71 0.38 0.38 1.0
| Er
Er 1 3.5
Si 1 3.5 2 60
Si 1 3.5 2 61 3 77
O 4 1.6 2 87 3 88
O 3 1.6 2 34 1 147
O 3 1.6 1 34 6 -130
O 4 1.6 5 110 1 110
O 3 1.6 7 108 6 -118
O 4 1.6 1 30 2 -8
O 3 1.6 9 105 7 120 | mb-log-gvrh-00329 | C2/m
O (1c) [Si]O[Si]
Er (2g) [O][Er]([O])([O])([O])([O])[O]
Si (2i) [O][Si]([O])([O])[O]
O (2i) [Si]O[Er].[Er]
O (4j) [Si]O[Er].[Er] | Er Er Si Si O O O O O O O 4.77 5.66 5.66 105 97 97 | Er2Si2O7 crystallizes in the monoclinic C2/m space group. Er(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted ErO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with three equivalent Er(1)O6 octahedra. Both Er(1)-O(2) bond lengths are 2.24 Å. There are two shorter (2.27 Å) and two longer (2.28 Å) Er(1)-O(1) bond lengths. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with six equivalent Er(1)O6 octahedra and a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-57°. The Si(1)-O(2) bond length is 1.61 Å. The Si(1)-O(3) bond length is 1.65 Å. Both Si(1)-O(1) bond lengths are 1.65 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Er(1) and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Er(1) and one Si(1) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent Si(1) atoms. |
Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb | data_ZnSb
_symmetry_space_group_name_H-M Pbca
_cell_length_a 6.28
_cell_length_b 7.82
_cell_length_c 8.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 61
_chemical_formula_structural ZnSb
_chemical_formula_sum 'Zn8 Sb8'
_cell_volume 404.68
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 8 0.04 0.61 0.87 1.0
Sb Sb1 8 0.14 0.08 0.11 1.0
| 6.3 7.8 8.2
90 90 90
Zn
0.46 0.11 0.87
Zn
0.96 0.39 0.13
Zn
0.54 0.61 0.63
Zn
0.04 0.89 0.37
Zn
0.54 0.89 0.13
Zn
0.04 0.61 0.87
Zn
0.46 0.39 0.37
Zn
0.96 0.11 0.63
Sb
0.14 0.08 0.11
Sb
0.64 0.42 0.89
Sb
0.86 0.58 0.39
Sb
0.36 0.92 0.61
Sb
0.86 0.92 0.89
Sb
0.36 0.58 0.11
Sb
0.14 0.42 0.61
Sb
0.64 0.08 0.39 | Sb8Zn8 | Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb 0 11 o - o 0 8 o o + 0 4 o - + 0 12 o - o 0 9 o o o 1 9 o o - 1 10 o o o 1 8 + o o 1 13 + o o 1 5 + o - 2 14 o o o 2 6 o o o 2 11 o o o 2 10 o o o 2 9 o o o 3 10 - o o 3 15 - + o 3 7 - + o 3 8 o + o 3 11 o o o 4 13 o o o 4 8 o + o 4 12 o o - 4 15 o + o 5 9 - o o 5 12 - o o 5 14 o o o 5 13 o o + 6 13 o o o 6 14 o o o 6 15 o o o 6 10 o o o 7 15 o o o 7 12 o - o 7 11 + - o 7 14 + o o 8 12 - - - 9 13 o o + 10 14 + o o 11 15 o + o | data_ZnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28
_cell_length_b 7.82
_cell_length_c 8.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSb
_chemical_formula_sum 'Zn8 Sb8'
_cell_volume 404.68
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.46 0.11 0.87 1.0
Zn Zn1 1 0.96 0.39 0.13 1.0
Zn Zn2 1 0.54 0.61 0.63 1.0
Zn Zn3 1 0.04 0.89 0.37 1.0
Zn Zn4 1 0.54 0.89 0.13 1.0
Zn Zn5 1 0.04 0.61 0.87 1.0
Zn Zn6 1 0.46 0.39 0.37 1.0
Zn Zn7 1 0.96 0.11 0.63 1.0
Sb Sb8 1 0.14 0.08 0.11 1.0
Sb Sb9 1 0.64 0.42 0.89 1.0
Sb Sb10 1 0.86 0.58 0.39 1.0
Sb Sb11 1 0.36 0.92 0.61 1.0
Sb Sb12 1 0.86 0.92 0.89 1.0
Sb Sb13 1 0.36 0.58 0.11 1.0
Sb Sb14 1 0.14 0.42 0.61 1.0
Sb Sb15 1 0.64 0.08 0.39 1.0
| Zn
Zn 1 7.3
Zn 1 4.4 2 45
Zn 3 4.4 2 99 1 -128
Zn 4 3.7 3 70 2 -29
Zn 3 3.7 4 70 1 -44
Zn 3 2.7 2 44 5 91
Zn 1 3.7 7 62 2 0
Sb 7 3.8 2 98 3 -179
Sb 1 2.7 3 35 8 85
Sb 2 2.7 3 20 7 167
Sb 3 2.7 4 38 6 -84
Sb 3 3.8 12 71 10 -53
Sb 5 2.7 7 35 4 -85
Sb 6 2.7 7 20 3 -167
Sb 7 2.7 8 38 2 84 | mb-log-gvrh-00342 | Pbca
Zn (8c) [Sb][Zn]12([Sb])[Sb][Zn]2[Sb]1
Sb (8c) [Zn][Zn][Sb]([Zn])[Zn].[Sb] | Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb 6.28 7.82 8.23 90 90 90 | ZnSb is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. Zn(1) is bonded in a 5-coordinate geometry to one Zn(1) and four equivalent Sb(1) atoms. The Zn(1)-Zn(1) bond length is 2.79 Å. There are a spread of Zn(1)-Sb(1) bond distances ranging from 2.68-2.92 Å. Sb(1) is bonded in a 5-coordinate geometry to four equivalent Zn(1) and one Sb(1) atom. The Sb(1)-Sb(1) bond length is 2.82 Å. |
Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb | data_PtPb4
_symmetry_space_group_name_H-M P4/nbm
_cell_length_a 6.8
_cell_length_b 6.8
_cell_length_c 6.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 125
_chemical_formula_structural PtPb4
_chemical_formula_sum 'Pt2 Pb8'
_cell_volume 284.12
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x, -y, -z'
6 '-y, -x, -z'
7 '-x, y, -z'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z'
10 'y+1/2, -x+1/2, -z'
11 'x+1/2, y+1/2, -z'
12 '-y+1/2, x+1/2, -z'
13 '-x+1/2, y+1/2, z'
14 'y+1/2, x+1/2, z'
15 'x+1/2, -y+1/2, z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 2 0.0 0.0 0.0 1.0
Pb Pb1 8 0.17 0.33 0.75 1.0
| 6.1 6.8 6.8
90 90 90
Pt
0.00 0.75 0.75
Pt
0.00 0.25 0.25
Pb
0.25 0.92 0.08
Pb
0.25 0.08 0.58
Pb
0.75 0.42 0.58
Pb
0.75 0.08 0.92
Pb
0.75 0.92 0.42
Pb
0.75 0.58 0.08
Pb
0.25 0.58 0.42
Pb
0.25 0.42 0.92 | Pb8Pt2 | Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb 0 4 - o o 0 7 - o + 0 6 - o o 0 5 - + o 0 8 o o o 0 9 o o o 0 3 o + o 0 2 o o + 1 5 - o - 1 6 - - o 1 7 - o o 1 4 - o o 1 2 o - o 1 3 o o o 1 9 o o - 1 8 o o o 2 5 - + - 2 5 o + - 2 9 o o - 2 9 o + - 2 8 o o o 2 7 o o o 2 3 o + - 2 3 o + o 2 6 o o o 3 6 - - o 3 6 o - o 3 8 o - o 3 8 o o o 3 9 o o o 3 5 o o o 3 4 o o o 4 8 o o o 4 8 + o o 4 9 o o o 4 6 o - o 4 6 o o o 4 5 o o o 4 7 o o o 4 7 o o + 5 9 o o o 5 6 o - o 5 6 o - + 5 7 o - + 5 7 o o + 6 8 o o o 6 7 o o o 7 9 o o - 7 9 + o - 7 8 o o o 8 9 o o - 8 9 o o o | data_PtPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14
_cell_length_b 6.8
_cell_length_c 6.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtPb4
_chemical_formula_sum 'Pt2 Pb8'
_cell_volume 284.12
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.0 0.75 0.75 1.0
Pt Pt1 1 0.0 0.25 0.25 1.0
Pb Pb2 1 0.25 0.92 0.08 1.0
Pb Pb3 1 0.25 0.08 0.58 1.0
Pb Pb4 1 0.75 0.42 0.58 1.0
Pb Pb5 1 0.75 0.08 0.92 1.0
Pb Pb6 1 0.75 0.92 0.42 1.0
Pb Pb7 1 0.75 0.58 0.08 1.0
Pb Pb8 1 0.25 0.58 0.42 1.0
Pb Pb9 1 0.25 0.42 0.92 1.0
| Pt
Pt 1 4.8
Pb 1 5.0 2 61
Pb 2 2.9 1 76 3 127
Pb 4 3.9 2 100 1 -66
Pb 5 3.4 4 64 1 114
Pb 5 3.6 3 42 1 -100
Pb 7 3.4 5 62 3 -53
Pb 2 2.9 1 35 3 44
Pb 1 2.9 4 41 9 -125 | mb-log-gvrh-00353 | P4/nbm
Pt (2a) [Pb][Pt]([Pb])([Pb])([Pb])([Pb])[Pb].[Pb].[Pb]
Pb (8m) [Pb][Pb]1[Pt@@]2([Pb])[Pb][Pb][Pt@@]1([Pb]2)[Pb].[Pb][Pb].[Pb] | Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb 6.14 6.8 6.8 90 90 90 | PtPb4 crystallizes in the tetragonal P4/nbm space group. Pt(1) is bonded in a 8-coordinate geometry to eight equivalent Pb(1) atoms. All Pt(1)-Pb(1) bond lengths are 2.95 Å. Pb(1) is bonded in a 9-coordinate geometry to two equivalent Pt(1) and seven equivalent Pb(1) atoms. There are a spread of Pb(1)-Pb(1) bond distances ranging from 3.27-3.57 Å. |
Mg Mg Mg Mg As As As As As As As As As As As As As As As As | data_MgAs4
_symmetry_space_group_name_H-M P4_12_12
_cell_length_a 5.47
_cell_length_b 5.47
_cell_length_c 16.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 92
_chemical_formula_structural MgAs4
_chemical_formula_sum 'Mg4 As16'
_cell_volume 482.42
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z+1/4'
3 '-x, -y, z+1/2'
4 'y+1/2, -x+1/2, z+3/4'
5 'x+1/2, -y+1/2, -z+3/4'
6 '-y, -x, -z+1/2'
7 '-x+1/2, y+1/2, -z+1/4'
8 'y, x, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.2 0.2 0.0 1.0
As As1 8 0.02 0.9 0.13 1.0
As As2 8 0.07 0.68 0.8 1.0
| 5.5 5.5 16.1
90 90 90
Mg
0.80 0.80 0.50
Mg
0.70 0.30 0.75
Mg
0.30 0.70 0.25
Mg
0.20 0.20 0.00
As
0.40 0.48 0.88
As
0.90 0.02 0.87
As
0.98 0.10 0.63
As
0.02 0.90 0.13
As
0.68 0.07 0.20
As
0.43 0.18 0.45
As
0.57 0.82 0.95
As
0.18 0.43 0.55
As
0.82 0.57 0.05
As
0.32 0.93 0.70
As
0.07 0.68 0.80
As
0.93 0.32 0.30
As
0.60 0.52 0.38
As
0.48 0.40 0.12
As
0.52 0.60 0.62
As
0.10 0.98 0.37 | As16Mg4 | Mg Mg Mg Mg As As As As As As As As As As As As As As As As 0 16 o o o 0 18 o o o 0 9 o + o 0 11 + o o 0 19 + o o 0 6 o + o 1 13 o - o 1 18 o o o 1 4 o o o 1 6 o o o 1 5 o o o 1 14 + o o 2 15 - o o 2 7 o o o 2 19 o o o 2 17 o o o 2 16 o o o 2 8 o + o 3 5 - o - 3 7 o - o 3 12 - o o 3 10 o - - 3 4 o o - 3 17 o o o 4 14 o o o 4 10 o o o 5 10 o - o 5 14 + - o 6 13 + - o 6 11 + o o 7 12 - o o 7 8 - + o 8 17 o o o 8 15 o o o 9 19 o - o 9 11 o o o 9 16 o o o 10 12 o o + 11 18 o o o 12 17 o o o 13 14 o o o 13 18 o o o 15 16 o o o 15 19 + - o | data_MgAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47
_cell_length_b 5.47
_cell_length_c 16.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAs4
_chemical_formula_sum 'Mg4 As16'
_cell_volume 482.42
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.8 0.8 0.5 1.0
Mg Mg1 1 0.7 0.3 0.75 1.0
Mg Mg2 1 0.3 0.7 0.25 1.0
Mg Mg3 1 0.2 0.2 0.0 1.0
As As4 1 0.4 0.48 0.88 1.0
As As5 1 0.9 0.02 0.87 1.0
As As6 1 0.98 0.1 0.63 1.0
As As7 1 0.02 0.9 0.13 1.0
As As8 1 0.68 0.07 0.2 1.0
As As9 1 0.43 0.18 0.45 1.0
As As10 1 0.57 0.82 0.95 1.0
As As11 1 0.18 0.43 0.55 1.0
As As12 1 0.82 0.57 0.05 1.0
As As13 1 0.32 0.93 0.7 1.0
As As14 1 0.07 0.68 0.8 1.0
As As15 1 0.93 0.32 0.3 1.0
As As16 1 0.6 0.52 0.38 1.0
As As17 1 0.48 0.4 0.12 1.0
As As18 1 0.52 0.6 0.62 1.0
As As19 1 0.1 0.98 0.37 1.0
| Mg
Mg 1 4.9
Mg 1 4.9 2 123
Mg 3 4.9 1 144 2 -80
As 2 2.8 1 119 3 -94
As 2 2.8 5 84 1 158
As 2 2.8 6 95 1 44
As 3 2.8 4 64 1 162
As 3 4.1 4 56 8 -170
As 1 4.1 7 57 9 39
As 5 2.5 2 115 6 87
As 10 2.5 1 72 2 65
As 9 3.8 4 60 3 -74
As 5 3.8 12 44 2 108
As 5 2.5 14 41 11 114
As 9 2.5 10 62 3 83
As 10 2.5 16 40 3 -39
As 13 2.5 9 40 3 -39
As 12 2.5 14 40 2 -39
As 3 2.8 17 84 8 -73 | mb-log-gvrh-00370 | P4_12_12
Mg (4a) [As][Mg][As].[As].[As].[As].[As]
As (8b) [As][As]([As])[As].[Mg]
As (8b) [Mg][As]([As])[As].[Mg] | Mg Mg Mg Mg As As As As As As As As As As As As As As As As 5.47 5.47 16.1 90 90 90 | MgAs4 crystallizes in the tetragonal P4_12_12 space group. Mg(1) is bonded to two equivalent As(2) and four equivalent As(1) atoms to form MgAs6 octahedra that share corners with four equivalent Mg(1)As6 octahedra, corners with four equivalent As(1)Mg2As2 tetrahedra, and corners with ten equivalent As(2)MgAs3 tetrahedra. The corner-sharing octahedral tilt angles are 56°. Both Mg(1)-As(2) bond lengths are 3.01 Å. There are two shorter (2.70 Å) and two longer (2.84 Å) Mg(1)-As(1) bond lengths. There are two inequivalent As sites. In the first As site, As(1) is bonded to two equivalent Mg(1) and two equivalent As(2) atoms to form distorted AsMg2As2 tetrahedra that share corners with two equivalent Mg(1)As6 octahedra, corners with six equivalent As(2)MgAs3 tetrahedra, and corners with eight equivalent As(1)Mg2As2 tetrahedra. The corner-sharing octahedral tilt angles range from 66-71°. There is one shorter (2.37 Å) and one longer (2.47 Å) As(1)-As(2) bond length. In the second As site, As(2) is bonded to one Mg(1), one As(2), and two equivalent As(1) atoms to form distorted AsMgAs3 tetrahedra that share corners with five equivalent Mg(1)As6 octahedra, corners with three equivalent As(2)MgAs3 tetrahedra, and corners with six equivalent As(1)Mg2As2 tetrahedra. The corner-sharing octahedral tilt angles range from 55-79°. The As(2)-As(2) bond length is 2.52 Å. |
Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P | data_Sr3(AlP2)2
_symmetry_space_group_name_H-M C2/c
_cell_length_a 13.23
_cell_length_b 10.22
_cell_length_c 6.71
_cell_angle_alpha 90.0
_cell_angle_beta 91.14
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural Sr3(AlP2)2
_chemical_formula_sum 'Sr12 Al8 P16'
_cell_volume 906.34
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 8 0.12 0.13 0.54 1.0
Sr Sr1 4 0.0 0.4 0.25 1.0
Al Al2 8 0.21 0.38 0.92 1.0
P P3 8 0.12 0.18 0.02 1.0
P P4 8 0.16 0.42 0.58 1.0
| 6.7 8.4 8.4
75 89 89
Sr
0.54 0.01 0.75
Sr
0.96 0.25 0.99
Sr
0.46 0.99 0.25
Sr
0.04 0.75 0.01
Sr
0.25 0.40 0.60
Sr
0.75 0.60 0.40
Al
0.42 0.42 0.17
Al
0.08 0.83 0.58
Al
0.58 0.58 0.83
Al
0.92 0.17 0.42
P
0.48 0.30 0.94
P
0.02 0.06 0.70
P
0.92 0.58 0.74
P
0.58 0.26 0.42
P
0.08 0.42 0.26
P
0.42 0.74 0.58
P
0.98 0.94 0.30
P
0.52 0.70 0.06 | Al4P8Sr6 | Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P 0 15 o - o 0 17 o - + 0 11 o o o 0 11 + o o 0 4 o o o 0 10 o o o 0 8 o - o 0 13 o o o 0 9 o o o 1 9 o o + 1 12 o o o 1 10 o o o 1 10 + o o 1 8 o o o 1 11 + o o 1 16 o - + 1 4 + o o 1 14 + o + 2 15 o o o 2 7 o o o 2 16 - o o 2 16 o o o 2 6 o + o 2 17 o o o 2 5 o o o 2 10 o + - 2 13 o + o 3 12 - o - 3 17 - o o 3 17 o o o 3 5 - o o 3 11 o + - 3 16 - o o 3 14 o o o 3 6 o o o 3 7 o o - 4 9 - o o 4 11 o o o 4 14 o o o 4 7 o o o 4 12 - o o 4 13 o o o 4 10 o o o 4 6 o o o 4 15 o o o 4 8 o o o 5 13 o o o 5 6 o o o 5 8 o o o 5 17 o o o 5 15 o o o 5 14 + o o 5 9 o o o 5 12 o o o 5 16 o o o 5 7 + o o 6 14 o o o 6 10 o o - 6 13 o o o 6 17 o o o 7 12 - o o 7 16 - o o 7 11 o + o 7 15 o o o 8 10 o o o 8 15 o o o 8 17 o o + 8 12 o o o 9 13 o o o 9 16 o - o 9 11 + o o 9 14 + o o | data_Sr3(AlP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71
_cell_length_b 8.36
_cell_length_c 8.36
_cell_angle_alpha 75.36
_cell_angle_beta 89.1
_cell_angle_gamma 89.1
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AlP2)2
_chemical_formula_sum 'Sr6 Al4 P8'
_cell_volume 453.17
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr12 1 0.54 0.01 0.75 1.0
Sr Sr13 1 0.96 0.25 0.99 1.0
Sr Sr14 1 0.46 0.99 0.25 1.0
Sr Sr15 1 0.04 0.75 0.01 1.0
Sr Sr16 1 0.25 0.4 0.6 1.0
Sr Sr17 1 0.75 0.6 0.4 1.0
Al Al0 1 0.42 0.42 0.17 1.0
Al Al1 1 0.08 0.83 0.58 1.0
Al Al2 1 0.58 0.58 0.83 1.0
Al Al3 1 0.92 0.17 0.42 1.0
P P4 1 0.48 0.3 0.94 1.0
P P5 1 0.02 0.06 0.7 1.0
P P6 1 0.92 0.58 0.74 1.0
P P7 1 0.58 0.26 0.42 1.0
P P8 1 0.08 0.42 0.26 1.0
P P9 1 0.42 0.74 0.58 1.0
P P10 1 0.98 0.94 0.3 1.0
P P11 1 0.52 0.7 0.06 1.0
| Sr
Sr 1 4.3
Sr 1 8.2 2 75
Sr 3 4.3 1 75 2 180
Sr 1 3.8 3 28 4 -59
Sr 3 3.8 5 48 1 0
Al 6 3.5 5 59 4 -44
Al 5 3.7 3 45 4 -96
Al 5 3.5 6 59 2 44
Al 6 3.7 1 45 7 -82
P 9 2.4 5 61 1 -37
P 5 3.2 1 60 11 -110
P 9 2.4 2 54 6 -45
P 10 2.4 7 29 1 -13
P 7 2.4 4 54 5 45
P 8 2.4 9 29 3 13
P 6 3.2 3 60 13 -70
P 7 2.4 6 61 3 37 | mb-log-gvrh-00373 | C2/c
Sr (2e) [P][Sr][P].[P].[P].[P].[P]
P (4f) [Al]P([Sr])([Sr])([Sr])[Sr].[Al]
Al (4f) [P][Al]([P])([P])[P]
Sr (4f) [P][Al][P][Sr][P].[P].[P].[P]
P (4f) [Sr][Al]P1([Al])([Sr])[Sr][Sr]1 | Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P 6.71 8.36 8.36 75 89 89 | Sr3(AlP2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to two equivalent P(2) and four equivalent P(1) atoms. There is one shorter (3.02 Å) and one longer (3.08 Å) Sr(1)-P(2) bond length. There are a spread of Sr(1)-P(1) bond distances ranging from 3.17-3.53 Å. In the second Sr site, Sr(2) is bonded to two equivalent P(1) and four equivalent P(2) atoms to form distorted SrP6 octahedra that share corners with four equivalent Al(1)P4 tetrahedra, edges with two equivalent Sr(2)P6 octahedra, and edges with four equivalent Al(1)P4 tetrahedra. Both Sr(2)-P(1) bond lengths are 3.17 Å. All Sr(2)-P(2) bond lengths are 3.04 Å. Al(1) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form distorted AlP4 tetrahedra that share corners with two equivalent Sr(2)P6 octahedra, corners with two equivalent Al(1)P4 tetrahedra, edges with two equivalent Sr(2)P6 octahedra, and an edgeedge with one Al(1)P4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-54°. There is one shorter (2.36 Å) and one longer (2.47 Å) Al(1)-P(1) bond length. There is one shorter (2.40 Å) and one longer (2.41 Å) Al(1)-P(2) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 7-coordinate geometry to one Sr(2), four equivalent Sr(1), and two equivalent Al(1) atoms. In the second P site, P(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Al(1) atoms. |
Ce Hg Hg | data_CeHg2
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 5.09
_cell_length_b 5.09
_cell_length_c 3.4
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 191
_chemical_formula_structural CeHg2
_chemical_formula_sum 'Ce1 Hg2'
_cell_volume 76.4
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z'
4 '-x+y, -x, -z'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z'
8 'x, y, -z'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z'
12 '-y, x-y, -z'
13 '-y, -x, -z'
14 'y, x, z'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z'
18 'x-y, -y, z'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z'
22 '-x, -x+y, z'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.0 0.0 0.0 1.0
Hg Hg1 2 0.33 0.67 0.5 1.0
| 5.1 5.1 3.4
90 90 120
Ce
0.00 0.00 0.00
Hg
0.33 0.67 0.50
Hg
0.67 0.33 0.50 | CeHg2 | Ce Hg Hg 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 1 o o + 2 2 o o + | data_CeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09
_cell_length_b 5.09
_cell_length_c 3.4
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHg2
_chemical_formula_sum 'Ce1 Hg2'
_cell_volume 76.4
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.0 0.0 0.0 1.0
Hg Hg1 1 0.33 0.67 0.5 1.0
Hg Hg2 1 0.67 0.33 0.5 1.0
| Ce
Hg 1 3.4
Hg 2 2.9 1 64 | mb-log-gvrh-00382 | P6/mmm
Ce (1a) [Hg]12[Hg]3[Ce]4562[Hg]1[Hg@]15[Hg@]6([Hg]34)[Ce]2341[Hg@]15[Hg@@]64[Ce]4785[Hg@]2([Hg@]34[Hg]68)[Hg]17
Hg (2d) [Hg]12[Ce@@]34[Ce@@]56[Hg]783[Ce@]31[Ce]197[Hg]7%103[Ce]3%112[Hg]245[Hg]8173[Ce]%10%112[Hg]69 | Ce Hg Hg 5.09 5.09 3.4 90 90 120 | CeHg6 crystallizes in the hexagonal P6/mmm space group. Ce(1) is bonded to twelve equivalent Hg(1) atoms to form distorted face-sharing CeHg12 cuboctahedra. All Ce(1)-Hg(1) bond lengths are 3.37 Å. Hg(1) is bonded in a 2-coordinate geometry to two equivalent Ce(1) and two equivalent Hg(1) atoms. Both Hg(1)-Hg(1) bond lengths are 0.05 Å. |
Rb Rb Nb Cl Cl Cl Cl Cl Cl | data_Rb2NbCl6
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 7.37
_cell_length_b 7.37
_cell_length_c 10.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Rb2NbCl6
_chemical_formula_sum 'Rb4 Nb2 Cl12'
_cell_volume 548.13
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 4 0.0 0.5 0.25 1.0
Nb Nb1 2 0.0 0.0 0.0 1.0
Cl Cl2 8 0.23 0.23 0.0 1.0
Cl Cl3 4 0.0 0.0 0.24 1.0
| 7.3 7.3 7.3
91 118 118
Rb
0.50 0.75 0.25
Rb
0.50 0.25 0.75
Nb
0.00 0.00 0.00
Cl
0.00 0.24 0.24
Cl
0.00 0.76 0.76
Cl
0.00 0.77 0.23
Cl
0.53 0.77 0.77
Cl
0.00 0.23 0.77
Cl
0.47 0.23 0.23 | Cl6NbRb2 | Rb Rb Nb Cl Cl Cl Cl Cl Cl 0 7 o o - 0 7 + + o 0 3 o o o 0 3 + + o 0 8 o + o 0 8 o o o 0 4 o o - 0 4 + o o 0 5 o o o 0 5 + o o 0 6 o o - 0 6 o o o 1 8 o o o 1 8 o o + 1 5 o - o 1 5 + o + 1 3 o o o 1 3 + o + 1 7 o o o 1 7 + o o 1 4 o - o 1 4 + o o 1 6 o o o 1 6 o - o 2 6 - - - 2 7 o o - 2 3 o o o 2 4 o - - 2 5 o - o 2 8 o o o | data_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26
_cell_length_b 7.26
_cell_length_c 7.26
_cell_angle_alpha 91.78
_cell_angle_beta 118.98
_cell_angle_gamma 118.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NbCl6
_chemical_formula_sum 'Rb2 Nb1 Cl6'
_cell_volume 274.06
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.5 0.75 0.25 1.0
Rb Rb1 1 0.5 0.25 0.75 1.0
Nb Nb2 1 0.0 0.0 0.0 1.0
Cl Cl3 1 0.0 0.24 0.24 1.0
Cl Cl4 1 0.0 0.76 0.76 1.0
Cl Cl5 1 0.0 0.77 0.23 1.0
Cl Cl6 1 0.53 0.77 0.77 1.0
Cl Cl7 1 0.0 0.23 0.77 1.0
Cl Cl8 1 0.47 0.23 0.23 1.0
| Rb
Rb 1 5.2
Nb 1 4.5 2 54
Cl 3 2.4 1 56 2 61
Cl 4 5.2 1 89 2 89
Cl 1 3.6 5 33 4 92
Cl 1 3.6 2 44 5 30
Cl 2 3.6 4 63 5 37
Cl 3 2.4 4 90 2 -45 | mb-log-gvrh-00395 | I4/mmm
Nb (1a) Cl[Nb](Cl)(Cl)(Cl)(Cl)Cl
Rb (2d) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]
Cl (2e) Cl[Nb]
Cl (4h) Cl[Nb] | Rb Rb Nb Cl Cl Cl Cl Cl Cl 7.26 7.26 7.26 91 118 118 | Rb2NbCl6 crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, and faces with four equivalent Nb(1)Cl6 octahedra. All Rb(1)-Cl(2) bond lengths are 3.69 Å. All Rb(1)-Cl(1) bond lengths are 3.63 Å. Nb(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form NbCl6 octahedra that share faces with eight equivalent Rb(1)Cl12 cuboctahedra. Both Nb(1)-Cl(2) bond lengths are 2.42 Å. All Nb(1)-Cl(1) bond lengths are 2.40 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one Nb(1) atom. In the second Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Rb(1) and one Nb(1) atom. |
Cr Te Te Te Te Au | data_CrTe4Au
_symmetry_space_group_name_H-M P2/m
_cell_length_a 5.56
_cell_length_b 4.08
_cell_length_c 7.57
_cell_angle_alpha 90.0
_cell_angle_beta 90.33
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 10
_chemical_formula_structural CrTe4Au
_chemical_formula_sum 'Cr1 Te4 Au1'
_cell_volume 171.71
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.0 0.5 0.5 1.0
Te Te1 2 0.22 0.5 0.82 1.0
Te Te2 2 0.29 0.0 0.38 1.0
Au Au3 1 0.0 0.0 0.0 1.0
| 4.1 5.6 7.6
90 90 90
Cr
0.50 0.00 0.50
Te
0.50 0.78 0.18
Te
0.00 0.71 0.62
Te
0.50 0.22 0.82
Te
0.00 0.29 0.38
Au
0.00 0.00 0.00 | AuCrTe4 | Cr Te Te Te Te Au 0 2 o - o 0 2 + - o 0 4 o o o 0 4 + o o 0 1 o - o 0 3 o o o 1 5 o + o 1 5 + + o 2 4 o o o 2 5 o + + 3 5 o o + 3 5 + o + 4 5 o o o | data_CrTe4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08
_cell_length_b 5.56
_cell_length_c 7.57
_cell_angle_alpha 90.33
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrTe4Au
_chemical_formula_sum 'Cr1 Te4 Au1'
_cell_volume 171.71
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.5 0.0 0.5 1.0
Te Te1 1 0.5 0.78 0.18 1.0
Te Te2 1 0.0 0.71 0.62 1.0
Te Te3 1 0.5 0.22 0.82 1.0
Te Te4 1 0.0 0.29 0.38 1.0
Au Au5 1 0.0 0.0 0.0 1.0
| Cr
Te 1 5.0
Te 2 3.9 1 59
Te 1 2.7 3 56 2 133
Te 1 2.8 3 38 2 -70
Au 5 3.3 1 89 2 89 | mb-log-gvrh-00404 | P2/m
Au (1a) [Te][Au]([Te])([Te])[Te].[Te].[Te]
Cr (1f) [Te][Cr]([Te])([Te])([Te])([Te])[Te]
Te (2m) [Cr][Te][Cr].[Te].[Te].[Te].[Au]
Te (2n) [Au][Te][Au].[Cr].[Te].[Te] | Cr Te Te Te Te Au 4.08 5.56 7.57 90 90 90 | CrAuTe4 crystallizes in the monoclinic P2/m space group. Cr(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form CrTe6 octahedra that share edges with two equivalent Cr(1)Te6 octahedra and edges with four equivalent Au(1)Te6 octahedra. Both Cr(1)-Te(1) bond lengths are 2.71 Å. All Cr(1)-Te(2) bond lengths are 2.76 Å. Au(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form distorted AuTe6 octahedra that share edges with two equivalent Au(1)Te6 octahedra and edges with four equivalent Cr(1)Te6 octahedra. Both Au(1)-Te(2) bond lengths are 3.29 Å. All Au(1)-Te(1) bond lengths are 2.74 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a trigonal non-coplanar geometry to one Cr(1) and two equivalent Au(1) atoms. In the second Te site, Te(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr(1), one Au(1), and one Te(2) atom. The Te(2)-Te(2) bond length is 2.95 Å. |
Zr Zr Zr Zr O O O O O O O O | data_ZrO2
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 5.23
_cell_length_b 5.27
_cell_length_c 5.42
_cell_angle_alpha 90.0
_cell_angle_beta 100.05
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr4 O8'
_cell_volume 147.11
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 4 0.28 0.04 0.21 1.0
O O1 4 0.06 0.18 0.85 1.0
O O2 4 0.45 0.74 0.98 1.0
| 5.2 5.3 5.4
90 100 90
Zr
0.72 0.96 0.79
Zr
0.72 0.54 0.29
Zr
0.28 0.46 0.71
Zr
0.28 0.04 0.21
O
0.06 0.18 0.85
O
0.06 0.32 0.35
O
0.55 0.26 0.02
O
0.45 0.76 0.48
O
0.55 0.24 0.52
O
0.45 0.74 0.98
O
0.94 0.68 0.65
O
0.94 0.82 0.15 | O8Zr4 | Zr Zr Zr Zr O O O O O O O O 0 7 o o o 0 9 o o o 0 8 o + o 0 6 o + + 0 10 o o o 0 11 o o + 0 4 + + o 1 6 o o o 1 8 o o o 1 9 o o - 1 7 o o o 1 5 + o o 1 11 o o o 1 10 o o o 2 5 o o o 2 4 o o o 2 10 - o o 2 8 o o o 2 6 o o + 2 7 o o o 2 9 o o o 3 11 - - o 3 4 o o - 3 5 o o o 3 9 o - - 3 7 o - o 3 6 o o o 3 8 o o o 4 6 o o + 5 8 o o o 6 9 o - - 6 9 o o - 6 8 o o - 6 8 o o o 7 9 o o - 7 9 o o o 7 10 o o o 7 8 o o o 7 8 o + o 9 11 o o + | data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23
_cell_length_b 5.27
_cell_length_c 5.42
_cell_angle_alpha 90.0
_cell_angle_beta 100.05
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr4 O8'
_cell_volume 147.11
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.72 0.96 0.79 1.0
Zr Zr1 1 0.72 0.54 0.29 1.0
Zr Zr2 1 0.28 0.46 0.71 1.0
Zr Zr3 1 0.28 0.04 0.21 1.0
O O4 1 0.06 0.18 0.85 1.0
O O5 1 0.06 0.32 0.35 1.0
O O6 1 0.55 0.26 0.02 1.0
O O7 1 0.45 0.76 0.48 1.0
O O8 1 0.55 0.24 0.52 1.0
O O9 1 0.45 0.74 0.98 1.0
O O10 1 0.94 0.68 0.65 1.0
O O11 1 0.94 0.82 0.15 1.0
| Zr
Zr 1 3.5
Zr 1 3.5 2 62
Zr 3 3.5 2 60 1 180
O 3 2.1 4 86 2 -164
O 4 2.1 3 36 5 83
O 4 2.2 2 37 6 132
O 2 2.2 1 40 3 45
O 3 2.2 4 40 2 -45
O 1 2.2 3 37 8 152
O 1 2.1 2 36 8 158
O 2 2.1 11 83 8 108 | mb-log-gvrh-00409 | P2_1/c
O (4e) O=[Zr]1O[Zr]2O[Zr]3O[Zr](O1)(O2)O3
Zr (4e) [O][Zr]([O])([O])([O])([O])[O].[O]
O (4e) [O][Zr]1O[Zr]([O])O[Zr](O1)([O])[O] | Zr Zr Zr Zr O O O O O O O O 5.23 5.27 5.42 90 100 90 | ZrO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. Zr(1) is bonded to three equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr(1)-O(1) bond distances ranging from 2.09-2.21 Å. There are a spread of Zr(1)-O(2) bond distances ranging from 2.16-2.29 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr(1) atoms. |
Ca Ca Ca Ca Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O O O O O | data_CaMgSiO4
_symmetry_space_group_name_H-M Pnma
_cell_length_a 11.22
_cell_length_b 6.43
_cell_length_c 4.87
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural CaMgSiO4
_chemical_formula_sum 'Ca4 Mg4 Si4 O16'
_cell_volume 351.45
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 4 0.22 0.25 0.52 1.0
Mg Mg1 4 0.0 0.0 0.0 1.0
Si Si2 4 0.08 0.75 0.59 1.0
O O3 8 0.15 0.54 0.73 1.0
O O4 4 0.05 0.25 0.25 1.0
O O5 4 0.08 0.75 0.25 1.0
| 4.9 6.4 11.2
90 90 90
Ca
0.02 0.75 0.72
Ca
0.98 0.25 0.28
Ca
0.48 0.75 0.22
Ca
0.52 0.25 0.78
Mg
0.00 0.00 0.00
Mg
0.00 0.50 0.00
Mg
0.50 0.00 0.50
Mg
0.50 0.50 0.50
Si
0.09 0.25 0.58
Si
0.41 0.25 0.08
Si
0.91 0.75 0.42
Si
0.59 0.75 0.92
O
0.23 0.46 0.65
O
0.73 0.54 0.85
O
0.77 0.96 0.35
O
0.27 0.04 0.15
O
0.77 0.54 0.35
O
0.27 0.46 0.15
O
0.23 0.04 0.65
O
0.73 0.96 0.85
O
0.75 0.75 0.05
O
0.25 0.25 0.45
O
0.25 0.25 0.95
O
0.75 0.75 0.55
O
0.25 0.75 0.92
O
0.75 0.25 0.58
O
0.75 0.25 0.08
O
0.25 0.75 0.42 | Ca4Mg4O16Si4 | Ca Ca Ca Ca Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O O O O O 0 13 - o o 0 23 - o o 0 19 - o o 0 12 o o o 0 18 o + o 0 24 o o o 1 14 o - o 1 26 o o o 1 16 o o o 1 15 + o o 1 17 + o o 1 21 + o o 2 17 o o o 2 15 o + o 2 27 o o o 2 16 o o o 2 20 o o o 2 14 o o o 3 18 o o o 3 12 o o o 3 22 o o o 3 19 o - o 3 25 o o o 3 13 o o o 4 19 - - - 4 20 - - o 4 26 - o o 4 24 o - - 4 22 o o - 4 15 o o o 5 26 - o o 5 13 - o - 5 20 - o o 5 22 o o - 5 17 o o o 5 24 o o - 6 27 o - o 6 21 o o o 6 18 o o o 6 14 o - o 6 23 o - o 6 25 o o o 7 21 o o o 7 12 o o o 7 27 o o o 7 25 o o o 7 16 o o o 7 23 o o o 8 25 - o o 8 18 o o o 8 21 o o o 8 12 o o o 9 15 o o o 9 22 o o - 9 17 o o o 9 26 o o o 10 16 o o o 10 14 o o o 10 23 o o o 10 27 + o o 11 24 o o o 11 13 o o o 11 19 o o o 11 20 o o + | data_CaMgSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87
_cell_length_b 6.43
_cell_length_c 11.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgSiO4
_chemical_formula_sum 'Ca4 Mg4 Si4 O16'
_cell_volume 351.45
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca24 1 0.02 0.75 0.72 1.0
Ca Ca25 1 0.98 0.25 0.28 1.0
Ca Ca26 1 0.48 0.75 0.22 1.0
Ca Ca27 1 0.52 0.25 0.78 1.0
Mg Mg16 1 0.0 0.0 0.0 1.0
Mg Mg17 1 0.0 0.5 0.0 1.0
Mg Mg18 1 0.5 0.0 0.5 1.0
Mg Mg19 1 0.5 0.5 0.5 1.0
Si Si20 1 0.09 0.25 0.58 1.0
Si Si21 1 0.41 0.25 0.08 1.0
Si Si22 1 0.91 0.75 0.42 1.0
Si Si23 1 0.59 0.75 0.92 1.0
O O0 1 0.23 0.46 0.65 1.0
O O1 1 0.73 0.54 0.85 1.0
O O2 1 0.77 0.96 0.35 1.0
O O3 1 0.27 0.04 0.15 1.0
O O4 1 0.77 0.54 0.35 1.0
O O5 1 0.27 0.46 0.15 1.0
O O6 1 0.23 0.04 0.65 1.0
O O7 1 0.73 0.96 0.85 1.0
O O8 1 0.75 0.75 0.05 1.0
O O9 1 0.25 0.25 0.45 1.0
O O10 1 0.25 0.25 0.95 1.0
O O11 1 0.75 0.75 0.55 1.0
O O12 1 0.25 0.75 0.92 1.0
O O13 1 0.75 0.25 0.58 1.0
O O14 1 0.75 0.25 0.08 1.0
O O15 1 0.25 0.75 0.42 1.0
| Ca
Ca 1 7.6
Ca 2 4.1 1 53
Ca 1 4.1 2 53 3 -180
Mg 3 5.9 2 70 4 -104
Mg 5 3.2 3 35 2 -159
Mg 4 3.5 2 35 3 105
Mg 7 3.2 3 33 4 0
Si 7 2.7 8 54 4 67
Si 5 2.7 6 54 2 -9
Si 8 2.7 3 57 2 74
Si 1 3.5 4 56 8 -114
O 9 1.7 8 52 1 -25
O 12 1.7 4 29 13 -122
O 11 1.7 3 53 8 -129
O 10 1.7 5 52 6 133
O 11 1.7 8 52 2 25
O 10 1.7 6 52 3 25
O 9 1.7 7 52 4 -54
O 12 1.7 14 106 1 -93
O 3 2.3 18 87 10 43
O 9 1.7 7 51 8 53
O 4 2.3 14 87 12 -43
O 11 1.7 8 51 15 90
O 12 1.6 1 40 20 127
O 7 2.2 8 43 4 -53
O 10 1.6 2 40 16 -127
O 8 2.2 3 45 24 85 | mb-log-gvrh-00423 | Pnma
Mg (4a) [O][Mg][O].[O].[O].[O].[O]
O (4c) [Mg]O[Si].[Mg]
O (4c) [Mg][Si]O[Mg].[Ca]
Ca (4c) [O][Ca][O].[O].[O].[O].[O]
Si (4c) [O][Si]([O])([O])[O]
O (8d) [Mg]O[Si].[Ca] | Ca Ca Ca Ca Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O O O O O 4.87 6.43 11.22 90 90 90 | CaMgSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted CaO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Ca(1)-O(2) bond length is 2.32 Å. The Ca(1)-O(3) bond length is 2.51 Å. There are two shorter (2.27 Å) and two longer (2.44 Å) Ca(1)-O(1) bond lengths. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-63°. Both Mg(1)-O(1) bond lengths are 2.15 Å. Both Mg(1)-O(2) bond lengths are 2.09 Å. Both Mg(1)-O(3) bond lengths are 2.21 Å. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, an edgeedge with one Ca(1)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. The Si(1)-O(2) bond length is 1.65 Å. The Si(1)-O(3) bond length is 1.66 Å. Both Si(1)-O(1) bond lengths are 1.70 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mg(1), and one Si(1) atom. In the second O site, O(2) is bonded to one Ca(1), two equivalent Mg(1), and one Si(1) atom to form distorted corner-sharing OCaMg2Si trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Mg(1), and one Si(1) atom. |
Ca Ca Ca Ca Co Co N N N N | data_Ca2CoN2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 10.8
_cell_length_b 4.95
_cell_length_c 6.71
_cell_angle_alpha 90.0
_cell_angle_beta 122.05
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Ca2CoN2
_chemical_formula_sum 'Ca8 Co4 N8'
_cell_volume 303.83
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 4 0.04 0.0 0.77 1.0
Ca Ca1 4 0.18 0.5 0.6 1.0
Co Co2 4 0.12 0.5 0.12 1.0
N N3 4 0.02 0.5 0.8 1.0
N N4 4 0.19 0.0 0.62 1.0
| 4.9 5.9 6.5
65 67 65
Ca
0.68 0.24 0.40
Ca
0.32 0.76 0.60
Ca
0.04 0.69 0.23
Ca
0.96 0.31 0.77
Co
0.38 0.12 0.12
Co
0.62 0.88 0.88
N
0.19 0.24 0.38
N
0.81 0.76 0.62
N
0.48 0.24 0.80
N
0.52 0.76 0.20 | Ca4Co2N4 | Ca Ca Ca Ca Co Co N N N N 0 7 o - o 0 5 o - o 0 6 o o o 0 6 + o o 0 8 o o o 0 9 o o o 1 7 - o o 1 7 o o o 1 8 o o o 1 9 o o o 1 6 o + o 1 4 o + o 2 6 o o o 2 9 - o o 2 9 o o o 2 7 - o o 3 8 o o o 3 8 + o o 3 6 + o o 3 7 o o o 4 6 o o o 4 9 o - o 4 8 o o - 5 9 o o + 5 8 o + o 5 7 o o o | data_Ca2CoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95
_cell_length_b 5.94
_cell_length_c 6.47
_cell_angle_alpha 65.33
_cell_angle_beta 67.52
_cell_angle_gamma 65.38
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CoN2
_chemical_formula_sum 'Ca4 Co2 N4'
_cell_volume 151.92
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.68 0.24 0.4 1.0
Ca Ca1 1 0.32 0.76 0.6 1.0
Ca Ca2 1 0.04 0.69 0.23 1.0
Ca Ca3 1 0.96 0.31 0.77 1.0
Co Co4 1 0.38 0.12 0.12 1.0
Co Co5 1 0.62 0.88 0.88 1.0
N N6 1 0.19 0.24 0.38 1.0
N N7 1 0.81 0.76 0.62 1.0
N N8 1 0.48 0.24 0.8 1.0
N N9 1 0.52 0.76 0.2 1.0
| Ca
Ca 1 3.4
Ca 1 3.4 2 61
Ca 2 3.4 1 61 3 180
Co 1 3.1 3 60 2 171
Co 2 3.1 4 60 1 -171
N 5 1.8 3 43 1 61
N 6 1.8 4 43 2 -61
N 1 2.4 4 47 2 -65
N 2 2.4 3 47 1 65 | mb-log-gvrh-00424 | C2/m
N (2i) [Ca][Co]1[Co][N]1([Ca])[Ca]
N (2i) [Ca][N]1([Ca][Ca]1)[Co]1[Ca][Ca]1
Ca (2i) [N][Ca][N].[N].[N]
Ca (2i) [N][Ca][N][Co].[N][Co].[N].[N]
Co (2i) [N][Co]([N])[N] | Ca Ca Ca Ca Co Co N N N N 4.95 5.94 6.47 65 67 65 | Ca2CoN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Ca(1)-N(1) bond lengths are 2.50 Å. There is one shorter (2.32 Å) and one longer (2.47 Å) Ca(1)-N(2) bond length. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There is one shorter (2.39 Å) and one longer (2.69 Å) Ca(2)-N(1) bond length. There are two shorter (2.48 Å) and one longer (2.52 Å) Ca(2)-N(2) bond length. Co(1) is bonded in a distorted trigonal planar geometry to one N(2) and two equivalent N(1) atoms. The Co(1)-N(2) bond length is 1.86 Å. There is one shorter (1.82 Å) and one longer (1.85 Å) Co(1)-N(1) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Co(1) atoms to form distorted NCa4Co2 octahedra that share corners with two equivalent N(1)Ca4Co2 octahedra, corners with two equivalent N(2)Ca5Co octahedra, edges with two equivalent N(1)Ca4Co2 octahedra, and edges with five equivalent N(2)Ca5Co octahedra. The corner-sharing octahedral tilt angles range from 5-39°. In the second N site, N(2) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Co(1) atom to form NCa5Co octahedra that share corners with two equivalent N(1)Ca4Co2 octahedra, corners with two equivalent N(2)Ca5Co octahedra, edges with three equivalent N(2)Ca5Co octahedra, and edges with five equivalent N(1)Ca4Co2 octahedra. The corner-sharing octahedral tilt angles range from 5-39°. |
Ir Ir Ir Se Se Se Se Se Se Se Se | data_Ir3Se8
_symmetry_space_group_name_H-M R-3
_cell_length_a 8.61
_cell_length_b 8.61
_cell_length_c 10.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural Ir3Se8
_chemical_formula_sum 'Ir9 Se24'
_cell_volume 667.98
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'x+2/3, y+1/3, z+1/3'
8 '-x+2/3, -y+1/3, -z+1/3'
9 '-y+2/3, x-y+1/3, z+1/3'
10 'y+2/3, -x+y+1/3, -z+1/3'
11 '-x+y+2/3, -x+1/3, z+1/3'
12 'x-y+2/3, x+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-x+1/3, -y+2/3, -z+2/3'
15 '-y+1/3, x-y+2/3, z+2/3'
16 'y+1/3, -x+y+2/3, -z+2/3'
17 '-x+y+1/3, -x+2/3, z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 9 0.0 0.5 0.0 1.0
Se Se1 18 0.01 0.26 0.87 1.0
Se Se2 6 0.0 0.0 0.37 1.0
| 6.1 6.1 6.1
90 90 90
Ir
0.50 0.00 0.50
Ir
0.00 0.50 0.50
Ir
0.50 0.50 0.00
Se
0.38 0.12 0.88
Se
0.12 0.88 0.38
Se
0.88 0.38 0.12
Se
0.37 0.37 0.37
Se
0.63 0.63 0.63
Se
0.12 0.62 0.88
Se
0.88 0.12 0.62
Se
0.62 0.88 0.12 | Ir3Se8 | Ir Ir Ir Se Se Se Se Se Se Se Se 0 4 o - o 0 6 o o o 0 3 o o o 0 10 o - o 0 7 o - o 0 9 o o o 1 5 - o o 1 9 - o o 1 7 - o o 1 6 o o o 1 4 o o o 1 8 o o o 2 3 o o - 2 6 o o o 2 8 o o - 2 5 o o o 2 7 o o - 2 10 o o o 3 10 o - + 4 9 - + o 5 8 + o - 6 7 o o o | data_Ir3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06
_cell_length_b 6.06
_cell_length_c 6.06
_cell_angle_alpha 90.49
_cell_angle_beta 90.49
_cell_angle_gamma 90.49
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir3Se8
_chemical_formula_sum 'Ir3 Se8'
_cell_volume 222.66
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir8 1 0.5 0.0 0.5 1.0
Ir Ir9 1 0.0 0.5 0.5 1.0
Ir Ir10 1 0.5 0.5 0.0 1.0
Se Se0 1 0.38 0.12 0.88 1.0
Se Se1 1 0.12 0.88 0.38 1.0
Se Se2 1 0.88 0.38 0.12 1.0
Se Se3 1 0.37 0.37 0.37 1.0
Se Se4 1 0.63 0.63 0.63 1.0
Se Se5 1 0.12 0.62 0.88 1.0
Se Se6 1 0.88 0.12 0.62 1.0
Se Se7 1 0.62 0.88 0.12 1.0
| Ir
Ir 1 4.3
Ir 1 4.3 2 60
Se 1 2.5 2 66 3 145
Se 2 2.5 3 66 4 126
Se 3 2.5 1 66 4 109
Se 3 2.5 1 31 2 19
Se 7 2.6 6 75 5 -66
Se 2 2.5 5 86 4 48
Se 1 2.5 6 58 4 -61
Se 3 2.5 5 58 6 -61 | mb-log-gvrh-00426 | R-3
Se (2c) [Ir][Se][Ir].[Se].[Ir]
Ir (3e) [Se][Ir]([Se])([Se])([Se])([Se])[Se]
Se (6f) [Se][Se][Ir].[Se].[Se].[Ir] | Ir Ir Ir Se Se Se Se Se Se Se Se 6.06 6.06 6.06 90 90 90 | Ir3Se8 crystallizes in the trigonal R-3 space group. Ir(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form IrSe6 octahedra that share corners with eight equivalent Ir(1)Se6 octahedra and corners with two equivalent Se(2)Ir3Se trigonal pyramids. The corner-sharing octahedral tilt angles range from 62-63°. Both Ir(1)-Se(2) bond lengths are 2.51 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Ir(1)-Se(1) bond lengths. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir(1) and one Se(1) atom. The Se(1)-Se(1) bond length is 2.46 Å. In the second Se site, Se(2) is bonded to three equivalent Ir(1) and one Se(2) atom to form distorted SeIr3Se trigonal pyramids that share corners with three equivalent Ir(1)Se6 octahedra and corners with three equivalent Se(2)Ir3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Se(2)-Se(2) bond length is 2.71 Å. |
Mn Mn Mn Nb Nb Nb Ge Ge Ge | data_MnNbGe
_symmetry_space_group_name_H-M P-62m
_cell_length_a 6.43
_cell_length_b 6.43
_cell_length_c 3.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural MnNbGe
_chemical_formula_sum 'Mn3 Nb3 Ge3'
_cell_volume 133.82
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 3 0.0 0.24 0.0 1.0
Nb Nb1 3 0.0 0.58 0.5 1.0
Ge Ge2 2 0.33 0.67 0.0 1.0
Ge Ge3 1 0.0 0.0 0.5 1.0
| 6.4 6.4 3.7
90 90 120
Mn
0.76 0.76 0.00
Mn
0.24 0.00 0.00
Mn
0.00 0.24 0.00
Nb
0.00 0.58 0.50
Nb
0.42 0.42 0.50
Nb
0.58 0.00 0.50
Ge
0.67 0.33 0.00
Ge
0.00 0.00 0.50
Ge
0.33 0.67 0.00 | Ge3Mn3Nb3 | Mn Mn Mn Nb Nb Nb Ge Ge Ge 0 4 o o - 0 4 o o o 0 8 o o o 0 5 o + - 0 5 o + o 0 3 + o - 0 3 + o o 0 6 o o o 0 7 + + - 0 7 + + o 0 2 + + o 0 1 + + o 1 3 o - - 1 3 o - o 1 7 o o - 1 7 o o o 1 4 o o - 1 4 o o o 1 2 o o o 1 8 o - o 1 5 o o - 1 5 o o o 1 6 o o o 2 5 - o - 2 5 - o o 2 3 o o - 2 3 o o o 2 6 - o o 2 7 o o - 2 7 o o o 2 4 o o - 2 4 o o o 2 8 o o o 3 6 - o o 3 6 - o + 3 7 o + o 3 8 o o o 3 8 o o + 4 7 o o o 4 8 o o o 4 8 o o + 4 6 o o o 4 6 o o + 5 8 o - o 5 8 o - + 5 6 o o o 5 6 o o + 5 7 + o o | data_MnNbGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43
_cell_length_b 6.43
_cell_length_c 3.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNbGe
_chemical_formula_sum 'Mn3 Nb3 Ge3'
_cell_volume 133.82
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.76 0.76 0.0 1.0
Mn Mn1 1 0.24 0.0 0.0 1.0
Mn Mn2 1 0.0 0.24 0.0 1.0
Nb Nb6 1 0.0 0.58 0.5 1.0
Nb Nb7 1 0.42 0.42 0.5 1.0
Nb Nb8 1 0.58 0.0 0.5 1.0
Ge Ge3 1 0.67 0.33 0.0 1.0
Ge Ge4 1 0.0 0.0 0.5 1.0
Ge Ge5 1 0.33 0.67 0.0 1.0
| Mn
Mn 1 4.3
Mn 2 2.7 1 72
Nb 3 2.9 1 81 2 139
Nb 1 2.9 2 44 3 70
Nb 2 2.9 5 69 1 100
Ge 1 2.5 2 30 6 41
Ge 3 2.4 2 57 5 -68
Ge 3 2.5 1 30 5 110 | mb-log-gvrh-00467 | P-62m
Ge (1b) [Mn@@]123[Nb@@]45[Mn]673[Mn]382[Nb@]21[Mn@@]14[Mn]495[Mn]21([Ge]634)[Nb]789
Ge (2c) [Nb@]123[Nb@]45[Nb@@]61[Mn]172[Nb@@]28[Mn]956[Ge@]51[Mn]134[Nb]725[Nb@]891
Mn (3f) [Nb]12[Nb]3[Nb@@]45[Ge@@]67[Mn]89%102[Mn]2%11%12%1336[Ge@]31[Nb]8[Nb]123[Ge@@]5%13[Nb@@]21[Ge@]9%11[Mn]47%10%122
Nb (3g) [Mn]1[Ge]2[Mn]3[Mn]4[Ge]1[Nb]152[Mn]2[Ge]1[Mn]1[Ge@@]34[Mn]1[Ge]52 | Mn Mn Mn Nb Nb Nb Ge Ge Ge 6.43 6.43 3.74 90 90 120 | Nb3Mn3Ge7 crystallizes in the hexagonal P-62m space group. Nb(1) is bonded in a 5-coordinate geometry to one Ge(2) and four equivalent Ge(1) atoms. The Nb(1)-Ge(2) bond length is 2.70 Å. All Nb(1)-Ge(1) bond lengths are 2.67 Å. Mn(1) is bonded to two equivalent Ge(1) and two equivalent Ge(2) atoms to form a mixture of distorted edge and corner-sharing MnGe4 tetrahedra. Both Mn(1)-Ge(1) bond lengths are 2.46 Å. Both Mn(1)-Ge(2) bond lengths are 2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 9-coordinate geometry to three equivalent Nb(1) and six equivalent Mn(1) atoms. In the second Ge site, Ge(1) is bonded in a 2-coordinate geometry to two equivalent Nb(1), one Mn(1), and two equivalent Ge(1) atoms. Both Ge(1)-Ge(1) bond lengths are 0.06 Å. |
U U P P Se Se | data_UPSe
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 3.88
_cell_length_b 3.88
_cell_length_c 8.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 129
_chemical_formula_structural UPSe
_chemical_formula_sum 'U2 P2 Se2'
_cell_volume 124.93
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z'
10 'y, -x, -z'
11 'x+1/2, y+1/2, -z'
12 '-y, x, -z'
13 '-x, y, z'
14 'y+1/2, x+1/2, z'
15 'x, -y, z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 2 0.0 0.5 0.75 1.0
P P1 2 0.0 0.0 0.0 1.0
Se Se2 2 0.0 0.5 0.37 1.0
| 3.9 3.9 8.3
90 90 90
U
0.75 0.75 0.75
U
0.25 0.25 0.25
P
0.25 0.75 0.00
P
0.75 0.25 0.00
Se
0.25 0.25 0.63
Se
0.75 0.75 0.37 | P2Se2U2 | U U P P Se Se 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o + - 2 4 o o - 2 5 o o o 2 5 - o o 3 4 + o - 3 4 o o - 3 5 o o o 3 5 o - o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o | data_UPSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88
_cell_length_b 3.88
_cell_length_c 8.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural UPSe
_chemical_formula_sum 'U2 P2 Se2'
_cell_volume 124.93
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U4 1 0.75 0.75 0.75 1.0
U U5 1 0.25 0.25 0.25 1.0
P P0 1 0.25 0.75 0.0 1.0
P P1 1 0.75 0.25 0.0 1.0
Se Se2 1 0.25 0.25 0.63 1.0
Se Se3 1 0.75 0.75 0.37 1.0
| U
U 1 4.9
P 2 2.9 1 110
P 3 2.7 2 62 1 102
Se 1 2.9 2 37 3 149
Se 2 2.9 1 37 5 -180 | mb-log-gvrh-00469 | P4/nmm
P (2a) [P]1[U@]23[P][U@@]45[U@@]61[P@@]34[U@]2([P]6)[P]5
U (2c) [P][U]([Se])([Se])([P])([P])[P].[Se].[Se].[Se]
Se (2c) [Se]1[U]2[U@@]34[Se][U@@]51[Se][U]4[U@@]2([Se]5)[Se]3 | U U P P Se Se 3.88 3.88 8.32 90 90 90 | UPSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. U(1) is bonded in a 9-coordinate geometry to four equivalent P(1) and five equivalent Se(1) atoms. All U(1)-P(1) bond lengths are 2.84 Å. There are four shorter (2.92 Å) and one longer (3.16 Å) U(1)-Se(1) bond length. P(1) is bonded in a 8-coordinate geometry to four equivalent U(1) and four equivalent P(1) atoms. All P(1)-P(1) bond lengths are 2.74 Å. Se(1) is bonded in a 5-coordinate geometry to five equivalent U(1) atoms. |
Mg Rh F F F F F F | data_MgRhF6
_symmetry_space_group_name_H-M R-3
_cell_length_a 5.17
_cell_length_b 5.17
_cell_length_c 13.7
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural MgRhF6
_chemical_formula_sum 'Mg3 Rh3 F18'
_cell_volume 316.56
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'x+2/3, y+1/3, z+1/3'
8 '-x+2/3, -y+1/3, -z+1/3'
9 '-y+2/3, x-y+1/3, z+1/3'
10 'y+2/3, -x+y+1/3, -z+1/3'
11 '-x+y+2/3, -x+1/3, z+1/3'
12 'x-y+2/3, x+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-x+1/3, -y+2/3, -z+2/3'
15 '-y+1/3, x-y+2/3, z+2/3'
16 'y+1/3, -x+y+2/3, -z+2/3'
17 '-x+y+1/3, -x+2/3, z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 3 -0.0 0.0 0.5 1.0
Rh Rh1 3 0.0 0.0 0.0 1.0
F F2 18 0.01 0.63 0.75 1.0
| 5.5 5.5 5.5
56 56 56
Mg
0.50 0.50 0.50
Rh
0.00 0.00 0.00
F
0.37 0.12 0.76
F
0.12 0.76 0.37
F
0.24 0.63 0.88
F
0.88 0.24 0.63
F
0.63 0.88 0.24
F
0.76 0.37 0.12 | F6MgRh | Mg Rh F F F F F F 0 2 o o o 0 3 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 6 o o o 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - | data_MgRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45
_cell_length_b 5.45
_cell_length_c 5.45
_cell_angle_alpha 56.53
_cell_angle_beta 56.53
_cell_angle_gamma 56.53
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRhF6
_chemical_formula_sum 'Mg1 Rh1 F6'
_cell_volume 105.52
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg6 1 0.5 0.5 0.5 1.0
Rh Rh7 1 0.0 0.0 0.0 1.0
F F0 1 0.37 0.12 0.76 1.0
F F1 1 0.12 0.76 0.37 1.0
F F2 1 0.24 0.63 0.88 1.0
F F3 1 0.88 0.24 0.63 1.0
F F4 1 0.63 0.88 0.24 1.0
F F5 1 0.76 0.37 0.12 1.0
| Mg
Rh 1 6.8
F 1 2.0 2 55
F 1 2.0 3 90 2 45
F 1 2.0 4 90 3 -89
F 1 2.0 3 90 5 91
F 1 2.0 4 90 6 -132
F 1 2.0 6 90 7 89 | mb-log-gvrh-00471 | R-3
Rh (1a) F[Rh](F)(F)(F)(F)F
Mg (1b) F[Mg]F.[F].[F].[F].[F]
F (6f) F[Rh].[Mg] | Mg Rh F F F F F F 5.45 5.45 5.45 56 56 56 | MgRhF6 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent F(1) atoms to form MgF6 octahedra that share corners with six equivalent Rh(1)F6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Mg(1)-F(1) bond lengths are 2.02 Å. Rh(1) is bonded to six equivalent F(1) atoms to form RhF6 octahedra that share corners with six equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Rh(1)-F(1) bond lengths are 1.95 Å. F(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Rh(1) atom. |
Co Pt O O | data_CoPtO2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 2.85
_cell_length_b 2.85
_cell_length_c 17.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural CoPtO2
_chemical_formula_sum 'Co3 Pt3 O6'
_cell_volume 126.66
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 3 -0.0 -0.0 0.5 1.0
Pt Pt1 3 -0.0 -0.0 0.0 1.0
O O2 6 0.0 0.0 0.11 1.0
| 6.2 6.2 6.2
26 26 26
Co
0.50 0.50 0.50
Pt
1.00 1.00 1.00
O
0.89 0.89 0.89
O
0.11 0.11 0.11 | CoO2Pt | Co Pt O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 3 + + + | data_CoPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.2
_cell_length_b 6.2
_cell_length_c 6.2
_cell_angle_alpha 26.6
_cell_angle_beta 26.6
_cell_angle_gamma 26.6
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPtO2
_chemical_formula_sum 'Co1 Pt1 O2'
_cell_volume 42.22
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co3 1 0.5 0.5 0.5 1.0
Pt Pt1 1 1.0 1.0 1.0 1.0
O O0 1 0.89 0.89 0.89 1.0
O O2 1 0.11 0.11 0.11 1.0
| Co
Pt 1 9.0
O 2 2.0 1 0
O 1 7.0 3 180 2 90 | mb-log-gvrh-00478 | R-3m
Pt (1a) [O][Pt][O]
Co (1b) [O][Co]([O])([O])([O])([O])[O]
O (2c) [Co]O[Co].[Co].[Pt] | Co Pt O O 6.2 6.2 6.2 26 26 26 | PtCoO2 crystallizes in the trigonal R-3m space group. Co(1) is bonded to six equivalent O(1) atoms to form edge-sharing CoO6 octahedra. All Co(1)-O(1) bond lengths are 1.93 Å. Pt(1) is bonded in a linear geometry to two equivalent O(1) atoms. Both Pt(1)-O(1) bond lengths are 1.97 Å. O(1) is bonded to three equivalent Co(1) and one Pt(1) atom to form a mixture of distorted edge and corner-sharing OCo3Pt trigonal pyramids. |
Sc Sc Si Si O O O O O O O | data_Sc2Si2O7
_symmetry_space_group_name_H-M C2/m
_cell_length_a 6.56
_cell_length_b 8.59
_cell_length_c 4.74
_cell_angle_alpha 90.0
_cell_angle_beta 102.88
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Sc2Si2O7
_chemical_formula_sum 'Sc4 Si4 O14'
_cell_volume 260.16
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 4 0.0 0.31 0.0 1.0
Si Si1 4 0.22 0.0 0.41 1.0
O O2 8 0.23 0.16 0.21 1.0
O O3 4 0.11 0.5 0.28 1.0
O O4 2 0.0 0.0 0.5 1.0
| 4.7 5.4 5.4
105 97 97
Sc
0.00 0.31 0.69
Sc
0.00 0.69 0.31
Si
0.41 0.22 0.22
Si
0.59 0.78 0.78
O
0.79 0.92 0.61
O
0.21 0.39 0.08
O
0.21 0.08 0.39
O
0.79 0.61 0.92
O
0.50 0.00 0.00
O
0.28 0.61 0.61
O
0.72 0.39 0.39 | O7Sc2Si2 | Sc Sc Si Si O O O O O O O 0 4 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 - o - 1 10 - o o 1 4 - o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o + + 3 7 o o o 3 4 o o o | data_Sc2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74
_cell_length_b 5.4
_cell_length_c 5.4
_cell_angle_alpha 105.29
_cell_angle_beta 97.77
_cell_angle_gamma 97.77
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Si2O7
_chemical_formula_sum 'Sc2 Si2 O7'
_cell_volume 130.08
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc9 1 0.0 0.31 0.69 1.0
Sc Sc10 1 0.0 0.69 0.31 1.0
Si Si7 1 0.41 0.22 0.22 1.0
Si Si8 1 0.59 0.78 0.78 1.0
O O0 1 0.79 0.92 0.61 1.0
O O1 1 0.21 0.39 0.08 1.0
O O2 1 0.21 0.08 0.39 1.0
O O3 1 0.79 0.61 0.92 1.0
O O4 1 0.5 0.0 0.0 1.0
O O5 1 0.28 0.61 0.61 1.0
O O6 1 0.72 0.39 0.39 1.0
| Sc
Sc 1 3.3
Si 2 3.3 1 61
Si 1 3.4 2 61 3 73
O 4 1.6 2 89 3 88
O 3 1.6 2 35 1 147
O 3 1.6 1 35 6 -129
O 4 1.6 5 110 1 116
O 3 1.6 6 108 7 118
O 4 1.6 1 29 2 -11
O 3 1.6 9 103 4 0 | mb-log-gvrh-00481 | C2/m
O (1c) [Si]O[Si]
Sc (2g) [O][Sc]([O])([O])([O])([O])[O]
Si (2i) [O][Si]([O])([O])[O]
O (2i) [Si]O[Sc].[Sc]
O (4j) [Si]O[Sc].[Sc] | Sc Sc Si Si O O O O O O O 4.74 5.4 5.4 105 97 97 | Sc2Si2O7 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted ScO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with three equivalent Sc(1)O6 octahedra. Both Sc(1)-O(2) bond lengths are 2.13 Å. There are two shorter (2.06 Å) and two longer (2.23 Å) Sc(1)-O(1) bond lengths. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with six equivalent Sc(1)O6 octahedra and a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-61°. The Si(1)-O(2) bond length is 1.63 Å. The Si(1)-O(3) bond length is 1.59 Å. Both Si(1)-O(1) bond lengths are 1.68 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one Si(1) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent Si(1) atoms. |
Zn Zn Zn Zn S S S S O O O O O O O O O O O O O O O O | data_ZnSO4
_symmetry_space_group_name_H-M Pnma
_cell_length_a 8.7
_cell_length_b 6.83
_cell_length_c 4.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural ZnSO4
_chemical_formula_sum 'Zn4 S4 O16'
_cell_volume 288.12
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 4 0.0 0.0 0.0 1.0
S S1 4 0.18 0.75 0.53 1.0
O O2 8 0.13 0.57 0.67 1.0
O O3 4 0.12 0.75 0.24 1.0
O O4 4 0.15 0.25 0.05 1.0
| 4.8 6.8 8.7
90 90 90
Zn
0.50 0.50 0.50
Zn
0.00 0.50 0.00
Zn
0.50 0.00 0.50
Zn
0.00 0.00 0.00
S
0.97 0.75 0.32
S
0.47 0.25 0.18
S
0.03 0.25 0.68
S
0.53 0.75 0.82
O
0.17 0.43 0.63
O
0.67 0.57 0.87
O
0.83 0.93 0.37
O
0.33 0.07 0.13
O
0.83 0.57 0.37
O
0.33 0.43 0.13
O
0.17 0.07 0.63
O
0.67 0.93 0.87
O
0.24 0.75 0.88
O
0.74 0.25 0.62
O
0.76 0.25 0.12
O
0.26 0.75 0.38
O
0.55 0.75 0.65
O
0.05 0.25 0.85
O
0.45 0.25 0.35
O
0.95 0.75 0.15 | O16S4Zn4 | Zn Zn Zn Zn S S S S O O O O O O O O O O O O O O O O 0 22 o o o 0 8 o o o 0 19 o o o 0 17 o o o 0 12 o o o 0 20 o o o 1 18 - o o 1 9 - o - 1 23 - o o 1 21 o o - 1 13 o o o 1 16 o o - 2 19 o - o 2 22 o o o 2 14 o o o 2 10 o - o 2 20 o - o 2 17 o o o 3 15 - - - 3 23 - - o 3 18 - o o 3 16 o - - 3 21 o o - 3 11 o o o 4 12 o o o 4 23 o o o 4 10 o o o 4 19 + o o 5 11 o o o 5 13 o o o 5 22 o o o 5 18 o o o 6 17 - o o 6 14 o o o 6 8 o o o 6 21 o o o 7 16 o o o 7 9 o o o 7 20 o o o 7 15 o o o | data_ZnSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85
_cell_length_b 6.83
_cell_length_c 8.7
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSO4
_chemical_formula_sum 'Zn4 S4 O16'
_cell_volume 288.12
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn20 1 0.5 0.5 0.5 1.0
Zn Zn21 1 0.0 0.5 0.0 1.0
Zn Zn22 1 0.5 0.0 0.5 1.0
Zn Zn23 1 0.0 0.0 0.0 1.0
S S16 1 0.97 0.75 0.32 1.0
S S17 1 0.47 0.25 0.18 1.0
S S18 1 0.03 0.25 0.68 1.0
S S19 1 0.53 0.75 0.82 1.0
O O0 1 0.17 0.43 0.63 1.0
O O1 1 0.67 0.57 0.87 1.0
O O2 1 0.83 0.93 0.37 1.0
O O3 1 0.33 0.07 0.13 1.0
O O4 1 0.83 0.57 0.37 1.0
O O5 1 0.33 0.43 0.13 1.0
O O6 1 0.17 0.07 0.63 1.0
O O7 1 0.67 0.93 0.87 1.0
O O8 1 0.24 0.75 0.88 1.0
O O9 1 0.74 0.25 0.62 1.0
O O10 1 0.76 0.25 0.12 1.0
O O11 1 0.26 0.75 0.38 1.0
O O12 1 0.55 0.75 0.65 1.0
O O13 1 0.05 0.25 0.85 1.0
O O14 1 0.45 0.25 0.35 1.0
O O15 1 0.95 0.75 0.15 1.0
| Zn
Zn 1 5.0
Zn 1 3.4 2 90
Zn 2 3.4 3 56 1 180
S 1 3.2 2 86 3 122
S 2 3.2 4 58 1 27
S 1 3.2 3 58 6 121
S 1 3.3 7 84 5 -32
O 7 1.5 1 25 8 47
O 8 1.5 9 81 1 -87
O 5 1.5 1 89 8 -47
O 6 1.5 4 25 3 43
O 5 1.5 1 25 11 180
O 6 1.5 2 25 12 180
O 7 1.5 3 25 9 180
O 8 1.5 10 114 11 -92
O 8 1.5 10 109 16 -123
O 1 2.3 3 43 9 103
O 6 1.5 12 109 14 -123
O 1 2.3 13 88 11 42
O 8 1.5 1 32 10 143
O 7 1.5 9 107 15 117
O 6 1.5 1 32 3 11
O 5 1.5 13 107 11 -117 | mb-log-gvrh-00487 | Pnma
Zn (4a) [O][Zn]([O])([O])[O].[O].[O]
O (4c) O=S
O (4c) O=S
S (4c) [O]S(=O)(=O)[O]
O (8d) [S]O[Zn] | Zn Zn Zn Zn S S S S O O O O O O O O O O O O O O O O 4.85 6.83 8.7 90 90 90 | ZnSO4 crystallizes in the orthorhombic Pnma space group. Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Zn(1)O6 octahedra. Both Zn(1)-O(1) bond lengths are 2.02 Å. Both Zn(1)-O(2) bond lengths are 2.32 Å. Both Zn(1)-O(3) bond lengths are 2.16 Å. S(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with six equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. The S(1)-O(2) bond length is 1.50 Å. The S(1)-O(3) bond length is 1.48 Å. Both S(1)-O(1) bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Zn(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one S(1) atom. |
Na Na Na Na Na Na Al Al P P P P | data_Na3AlP2
_symmetry_space_group_name_H-M Ibam
_cell_length_a 6.83
_cell_length_b 13.25
_cell_length_c 6.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 72
_chemical_formula_structural Na3AlP2
_chemical_formula_sum 'Na12 Al4 P8'
_cell_volume 548.89
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z+1/2'
6 '-x, y, z+1/2'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z'
16 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 8 0.18 0.19 0.5 1.0
Na Na1 4 0.0 0.5 0.25 1.0
Al Al2 4 0.0 0.0 0.25 1.0
P P3 8 0.2 0.1 0.0 1.0
| 6.1 6.8 8.0
115 112 90
Na
0.75 0.50 0.00
Na
0.25 0.50 0.00
Na
0.81 0.99 0.62
Na
0.31 0.62 0.61
Na
0.69 0.38 0.39
Na
0.19 0.01 0.38
Al
0.25 0.00 0.00
Al
0.75 0.00 0.00
P
0.40 0.10 0.80
P
0.60 0.90 0.20
P
0.90 0.70 0.80
P
0.10 0.30 0.20 | Al2Na6P4 | Na Na Na Na Na Na Al Al P P P P 0 8 o o - 0 7 o + o 0 7 o o o 0 9 o o o 0 1 o o o 0 1 + o o 0 11 + o o 0 10 o o - 0 2 o - - 0 3 o o - 0 4 o o o 0 5 + + o 1 11 o o o 1 6 o + o 1 6 o o o 1 10 - o - 1 8 o o - 1 9 o o o 1 2 - - - 1 3 o o - 1 4 o o o 1 5 o + o 2 9 o o o 2 5 o + o 2 5 + + o 2 4 o + o 2 4 o o o 2 8 o + o 2 8 + + o 2 7 o + + 2 10 o o o 2 6 + + + 3 11 o o o 3 4 - o o 3 4 o o o 3 8 o + o 3 5 o + o 3 5 o o o 3 6 o + + 3 10 - o o 3 10 o o o 3 7 o + + 4 6 o o o 4 11 o o o 4 11 + o o 4 7 o o o 4 9 o - o 4 10 o o o 5 7 - o o 5 9 - - o 5 9 o - o 5 11 o o o 5 6 o o o 5 8 o o o 6 10 - - - 6 11 o o o 6 9 o - o 6 8 o o - 7 9 o - o 7 8 o o - 7 10 o - - 7 11 + o o | data_Na3AlP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06
_cell_length_b 6.83
_cell_length_c 8.05
_cell_angle_alpha 115.12
_cell_angle_beta 112.12
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3AlP2
_chemical_formula_sum 'Na6 Al2 P4'
_cell_volume 274.45
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75 0.5 0.0 1.0
Na Na1 1 0.25 0.5 0.0 1.0
Na Na2 1 0.81 0.99 0.62 1.0
Na Na3 1 0.31 0.62 0.61 1.0
Na Na4 1 0.69 0.38 0.39 1.0
Na Na5 1 0.19 0.01 0.38 1.0
Al Al6 1 0.25 0.0 0.0 1.0
Al Al7 1 0.75 0.0 0.0 1.0
P P8 1 0.4 0.1 0.8 1.0
P P9 1 0.6 0.9 0.2 1.0
P P10 1 0.9 0.7 0.8 1.0
P P11 1 0.1 0.3 0.2 1.0
| Na
Na 1 3.0
Na 1 4.5 2 70
Na 3 3.9 2 64 1 -137
Na 4 3.5 1 31 2 132
Na 4 3.7 5 66 2 101
Al 6 3.2 5 52 2 46
Al 7 3.0 5 62 1 57
P 6 2.9 4 83 5 109
P 3 2.9 2 38 1 63
P 5 2.9 3 49 4 -71
P 7 2.4 4 25 6 101 | mb-log-gvrh-00488 | Ibam
Al (2a) [Na][P][Al]([P][Na])([P][Na])[P][Na]
Na (2b) [Na][P].[Na][P].[Na][P].[Na].[Na].[Na].[Na].[P]
Na (4j) [Na]P([Al]P([Na])[Na])[Al]P([Na])[Na].[Na][P][Na]
P (4j) [Na][Al]P([Na])([Na])([Na])[Na].[Na][Al] | Na Na Na Na Na Na Al Al P P P P 6.06 6.83 8.05 115 112 90 | Na3AlP2 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 2-coordinate geometry to four equivalent P(1) atoms. There are a spread of Na(1)-P(1) bond distances ranging from 2.86-3.26 Å. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. All Na(2)-P(1) bond lengths are 2.87 Å. Al(1) is bonded to four equivalent P(1) atoms to form distorted edge-sharing AlP4 tetrahedra. All Al(1)-P(1) bond lengths are 2.43 Å. P(1) is bonded in a 8-coordinate geometry to two equivalent Na(2), four equivalent Na(1), and two equivalent Al(1) atoms. |
Li Li Li Li C C O O O O O O | data_Li2CO3
_symmetry_space_group_name_H-M C2/c
_cell_length_a 8.42
_cell_length_b 5.04
_cell_length_c 6.35
_cell_angle_alpha 90.0
_cell_angle_beta 114.24
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural Li2CO3
_chemical_formula_sum 'Li8 C4 O12'
_cell_volume 245.8
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 8 0.2 0.45 0.34 1.0
C C1 4 0.0 0.07 0.75 1.0
O O2 8 0.15 0.06 0.31 1.0
O O3 4 0.0 0.32 0.75 1.0
| 4.9 4.9 6.3
69 69 61
Li
0.65 0.75 0.16
Li
0.25 0.35 0.34
Li
0.35 0.25 0.84
Li
0.75 0.65 0.66
C
0.07 0.93 0.75
C
0.93 0.07 0.25
O
0.32 0.68 0.75
O
0.68 0.32 0.25
O
0.08 0.21 0.69
O
0.79 0.92 0.81
O
0.92 0.79 0.31
O
0.21 0.08 0.19 | C2Li4O6 | Li Li Li Li C C O O O O O O 0 7 o o o 0 11 o + o 0 9 o o - 0 10 o o o 1 11 o o o 1 8 o o o 1 10 - o o 1 7 o o o 2 8 o o o 2 11 o o + 2 9 o - o 2 6 o o o 3 6 o o o 3 8 + o o 3 10 o o o 3 9 o o o 4 9 - o o 4 6 o o o 4 8 o + o 5 10 o - o 5 7 o o o 5 11 + o o | data_Li2CO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91
_cell_length_b 4.91
_cell_length_c 6.35
_cell_angle_alpha 69.38
_cell_angle_beta 69.38
_cell_angle_gamma 61.86
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CO3
_chemical_formula_sum 'Li4 C2 O6'
_cell_volume 122.9
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.65 0.75 0.16 1.0
Li Li1 1 0.25 0.35 0.34 1.0
Li Li2 1 0.35 0.25 0.84 1.0
Li Li3 1 0.75 0.65 0.66 1.0
C C4 1 0.07 0.93 0.75 1.0
C C5 1 0.93 0.07 0.25 1.0
O O6 1 0.32 0.68 0.75 1.0
O O7 1 0.68 0.32 0.25 1.0
O O8 1 0.08 0.21 0.69 1.0
O O9 1 0.79 0.92 0.81 1.0
O O10 1 0.92 0.79 0.31 1.0
O O11 1 0.21 0.08 0.19 1.0
| Li
Li 1 3.1
Li 2 3.2 1 85
Li 3 3.1 1 49 2 -180
C 3 2.9 4 58 1 -81
C 1 2.9 2 58 3 81
O 5 1.3 3 32 4 0
O 6 1.3 1 32 2 0
O 3 2.0 2 38 7 127
O 4 2.0 7 110 5 48
O 1 2.0 4 38 8 -127
O 2 2.0 8 110 9 -120 | mb-log-gvrh-00495 | C2/c
O (2e) [C]=O
C (2e) [O]C(=O)[O]
O (4f) [C]=O
Li (4f) [Li][O].[O].[O].[O] | Li Li Li Li C C O O O O O O 4.91 4.91 6.35 69 69 61 | Li2CO3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. The Li(1)-O(2) bond length is 1.93 Å. There are a spread of Li(1)-O(1) bond distances ranging from 1.95-2.06 Å. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. The C(1)-O(2) bond length is 1.26 Å. Both C(1)-O(1) bond lengths are 1.33 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and one C(1) atom to form a mixture of distorted edge and corner-sharing OLi3C tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. |
Th Ti Ti O O O O O O | data_ThTi2O6
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.96
_cell_length_b 3.85
_cell_length_c 7.09
_cell_angle_alpha 90.0
_cell_angle_beta 119.3
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural ThTi2O6
_chemical_formula_sum 'Th2 Ti4 O12'
_cell_volume 237.12
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 2 0.0 0.0 0.0 1.0
Ti Ti1 4 0.18 0.0 0.61 1.0
O O2 4 0.02 0.0 0.69 1.0
O O3 4 0.15 0.5 0.11 1.0
O O4 4 0.22 0.5 0.6 1.0
| 3.8 5.3 6.7
71 73 68
Th
0.00 0.00 0.00
Ti
0.82 0.75 0.61
Ti
0.18 0.25 0.39
O
0.28 0.85 0.60
O
0.72 0.15 0.40
O
0.65 0.80 0.89
O
0.02 0.64 0.31
O
0.98 0.36 0.69
O
0.35 0.20 0.11 | O6ThTi2 | Th Ti Ti O O O O O O 0 5 - - - 0 5 o - - 0 6 o - o 0 8 - o o 0 8 o o o 0 7 - o - 1 7 o o o 1 3 o o o 1 3 + o o 1 5 o o o 1 6 + o o 1 4 o + o 2 4 - o o 2 4 o o o 2 3 o - o 2 7 - o o 2 8 o o o 2 6 o o o | data_ThTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85
_cell_length_b 5.34
_cell_length_c 6.65
_cell_angle_alpha 71.59
_cell_angle_beta 73.19
_cell_angle_gamma 68.89
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThTi2O6
_chemical_formula_sum 'Th1 Ti2 O6'
_cell_volume 118.56
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th8 1 0.0 0.0 0.0 1.0
Ti Ti6 1 0.82 0.75 0.61 1.0
Ti Ti7 1 0.18 0.25 0.39 1.0
O O0 1 0.28 0.85 0.6 1.0
O O1 1 0.72 0.15 0.4 1.0
O O2 1 0.65 0.8 0.89 1.0
O O3 1 0.02 0.64 0.31 1.0
O O4 1 0.98 0.36 0.69 1.0
O O5 1 0.35 0.2 0.11 1.0
| Th
Ti 1 8.3
Ti 1 3.6 2 16
O 2 2.0 3 51 1 113
O 3 2.0 4 74 2 0
O 2 1.9 4 87 5 -130
O 3 1.9 4 45 5 -130
O 2 1.9 6 96 5 -37
O 3 1.9 1 35 5 42 | mb-log-gvrh-00500 | C2/m
Th (1a) [O][Th]([O])([O])([O])([O])[O].[O].[O]
Ti (2i) [O][Ti]([O])([O])([O])([O])[O]
O (2i) [O][Ti]O[Ti][O].O=[Ti]
O (2i) [Ti]O[Th].[Th]
O (2i) [Ti]O[Ti].[Th] | Th Ti Ti O O O O O O 3.85 5.34 6.65 71 73 68 | ThTi2O6 crystallizes in the monoclinic C2/m space group. Th(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted ThO6 octahedra that share corners with eight equivalent Ti(1)O6 octahedra and edges with two equivalent Th(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. Both Th(1)-O(1) bond lengths are 2.30 Å. All Th(1)-O(2) bond lengths are 2.32 Å. Ti(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Th(1)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-63°. The Ti(1)-O(2) bond length is 1.88 Å. There is one shorter (1.94 Å) and one longer (2.08 Å) Ti(1)-O(1) bond length. There are two shorter (1.97 Å) and one longer (2.16 Å) Ti(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Th(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Th(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. |
Y Y Si Si O O O O O O O | data_Y2Si2O7
_symmetry_space_group_name_H-M C2/m
_cell_length_a 6.93
_cell_length_b 9.09
_cell_length_c 4.79
_cell_angle_alpha 90.0
_cell_angle_beta 101.89
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Y2Si2O7
_chemical_formula_sum 'Y4 Si4 O14'
_cell_volume 295.34
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 4 0.0 0.31 0.0 1.0
Si Si1 4 0.22 0.0 0.41 1.0
O O2 8 0.23 0.15 0.22 1.0
O O3 4 0.12 0.5 0.29 1.0
O O4 2 0.0 0.0 0.5 1.0
| 4.8 5.7 5.7
105 97 97
Y
0.00 0.31 0.69
Y
0.00 0.69 0.31
Si
0.41 0.22 0.22
Si
0.59 0.78 0.78
O
0.78 0.91 0.62
O
0.22 0.38 0.09
O
0.22 0.09 0.38
O
0.78 0.62 0.91
O
0.50 0.00 0.00
O
0.29 0.62 0.62
O
0.71 0.38 0.38 | O7Si2Y2 | Y Y Si Si O O O O O O O 0 4 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 - o - 1 10 - o o 1 4 - o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o + + 3 7 o o o 3 4 o o o | data_Y2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79
_cell_length_b 5.72
_cell_length_c 5.72
_cell_angle_alpha 105.34
_cell_angle_beta 97.18
_cell_angle_gamma 97.18
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Si2O7
_chemical_formula_sum 'Y2 Si2 O7'
_cell_volume 147.67
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y9 1 0.0 0.31 0.69 1.0
Y Y10 1 0.0 0.69 0.31 1.0
Si Si7 1 0.41 0.22 0.22 1.0
Si Si8 1 0.59 0.78 0.78 1.0
O O0 1 0.78 0.91 0.62 1.0
O O1 1 0.22 0.38 0.09 1.0
O O2 1 0.22 0.09 0.38 1.0
O O3 1 0.78 0.62 0.91 1.0
O O4 1 0.5 0.0 0.0 1.0
O O5 1 0.29 0.62 0.62 1.0
O O6 1 0.71 0.38 0.38 1.0
| Y
Y 1 3.5
Si 2 3.5 1 60
Si 1 3.5 2 60 3 77
O 4 1.6 2 87 3 88
O 3 1.6 2 34 1 147
O 3 1.6 1 34 6 -130
O 4 1.6 5 110 1 109
O 3 1.6 6 108 7 119
O 4 1.6 2 30 1 8
O 3 1.6 9 106 6 -120 | mb-log-gvrh-00501 | C2/m
O (1c) [Si]O[Si]
Y (2g) [O][Y]([O])([O])([O])([O])[O]
Si (2i) [O][Si]([O])([O])[O]
O (2i) [Si]O[Y].[Y]
O (4j) [Si]O[Y] | Y Y Si Si O O O O O O O 4.79 5.72 5.72 105 97 97 | Y2Si2O7 crystallizes in the monoclinic C2/m space group. Y(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted YO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with three equivalent Y(1)O6 octahedra. Both Y(1)-O(2) bond lengths are 2.26 Å. There are two shorter (2.25 Å) and two longer (2.36 Å) Y(1)-O(1) bond lengths. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with six equivalent Y(1)O6 octahedra and a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-60°. The Si(1)-O(2) bond length is 1.62 Å. The Si(1)-O(3) bond length is 1.67 Å. Both Si(1)-O(1) bond lengths are 1.65 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Y(1) and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Y(1) and one Si(1) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent Si(1) atoms. |
Sr Sr Sr Sr Zn Zn Zn Zn O O O O O O O O | data_SrZnO2
_symmetry_space_group_name_H-M Pnma
_cell_length_a 5.92
_cell_length_b 3.37
_cell_length_c 11.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural SrZnO2
_chemical_formula_sum 'Sr4 Zn4 O8'
_cell_volume 228.82
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 4 0.18 0.75 0.13 1.0
Zn Zn1 4 0.2 0.25 0.37 1.0
O O2 4 0.06 0.75 0.74 1.0
O O3 4 0.24 0.25 0.96 1.0
| 3.4 5.9 11.5
90 90 90
Sr
0.25 0.32 0.37
Sr
0.75 0.68 0.63
Sr
0.25 0.82 0.13
Sr
0.75 0.18 0.87
Zn
0.75 0.80 0.37
Zn
0.75 0.30 0.13
Zn
0.25 0.20 0.63
Zn
0.25 0.70 0.87
O
0.25 0.24 0.04
O
0.75 0.76 0.96
O
0.25 0.74 0.46
O
0.75 0.26 0.54
O
0.25 0.44 0.76
O
0.75 0.06 0.26
O
0.25 0.94 0.74
O
0.75 0.56 0.24 | O8Sr4Zn4 | Sr Sr Sr Sr Zn Zn Zn Zn O O O O O O O O 0 13 - o o 0 13 o o o 0 11 - o o 0 11 o o o 0 15 - o o 0 15 o o o 0 6 o o o 0 10 o o o 1 12 o o o 1 12 + o o 1 10 o o o 1 10 + o o 1 14 o o o 1 14 + o o 1 11 o o o 1 4 o o o 2 9 - o - 2 9 o o - 2 15 - o o 2 15 o o o 2 13 - + o 2 13 o + o 2 7 o o - 2 8 o + o 3 14 o - o 3 14 + - o 3 12 o o o 3 12 + o o 3 8 o o + 3 8 + o + 3 9 o - o 3 5 o o + 4 10 o o o 4 10 + o o 4 15 o o o 4 13 o + o 5 8 o o o 5 8 + o o 5 13 o o o 5 15 o o o 6 11 - o o 6 11 o o o 6 14 o - o 6 12 o o o 7 9 - o o 7 9 o o o 7 12 o o o 7 14 o o o | data_SrZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37
_cell_length_b 5.92
_cell_length_c 11.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnO2
_chemical_formula_sum 'Sr4 Zn4 O8'
_cell_volume 228.82
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr12 1 0.25 0.32 0.37 1.0
Sr Sr13 1 0.75 0.68 0.63 1.0
Sr Sr14 1 0.25 0.82 0.13 1.0
Sr Sr15 1 0.75 0.18 0.87 1.0
Zn Zn8 1 0.75 0.8 0.37 1.0
Zn Zn9 1 0.75 0.3 0.13 1.0
Zn Zn10 1 0.25 0.2 0.63 1.0
Zn Zn11 1 0.25 0.7 0.87 1.0
O O0 1 0.25 0.24 0.04 1.0
O O1 1 0.75 0.76 0.96 1.0
O O2 1 0.25 0.74 0.46 1.0
O O3 1 0.75 0.26 0.54 1.0
O O4 1 0.25 0.44 0.76 1.0
O O5 1 0.75 0.06 0.26 1.0
O O6 1 0.25 0.94 0.74 1.0
O O7 1 0.75 0.56 0.24 1.0
| Sr
Sr 1 4.1
Sr 1 4.0 2 96
Sr 2 4.0 1 96 3 -180
Zn 2 3.1 3 17 1 126
Zn 1 3.2 3 57 5 -100
Zn 1 3.1 4 17 2 -126
Zn 2 3.2 4 57 7 100
O 6 2.0 3 76 1 94
O 8 2.0 4 76 2 -94
O 5 2.0 2 57 1 54
O 7 2.0 1 57 2 -54
O 8 2.0 7 3 4 -39
O 6 2.1 1 54 9 -107
O 8 2.1 2 54 13 -128
O 6 2.0 5 3 3 39 | mb-log-gvrh-00503 | Pnma
Sr (4c) [O][Sr][O].[O].[O].[O].[O].[O]
Zn (4c) [O][Zn]([O])([O])[O]
O (4c) [Sr]1[Sr][Zn]231O[Zn]([Sr]2)[Sr]3
O (4c) [Sr]1[Sr][Zn]2O[Zn]1[Sr]2 | Sr Sr Sr Sr Zn Zn Zn Zn O O O O O O O O 3.37 5.92 11.46 90 90 90 | SrZnO2 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded to three equivalent O(2) and four equivalent O(1) atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent Sr(1)O7 pentagonal bipyramids, corners with four equivalent Zn(1)O4 tetrahedra, edges with four equivalent Sr(1)O7 pentagonal bipyramids, edges with five equivalent Zn(1)O4 tetrahedra, and faces with two equivalent Sr(1)O7 pentagonal bipyramids. There are two shorter (2.60 Å) and one longer (2.69 Å) Sr(1)-O(2) bond length. There are two shorter (2.61 Å) and two longer (2.66 Å) Sr(1)-O(1) bond lengths. Zn(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with four equivalent Sr(1)O7 pentagonal bipyramids, corners with four equivalent Zn(1)O4 tetrahedra, and edges with five equivalent Sr(1)O7 pentagonal bipyramids. There is one shorter (1.99 Å) and one longer (2.06 Å) Zn(1)-O(1) bond length. Both Zn(1)-O(2) bond lengths are 2.01 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Zn(1) atoms to form distorted OSr4Zn2 octahedra that share corners with four equivalent O(1)Sr4Zn2 octahedra, corners with eight equivalent O(2)Sr3Zn2 square pyramids, edges with two equivalent O(1)Sr4Zn2 octahedra, edges with four equivalent O(2)Sr3Zn2 square pyramids, and faces with two equivalent O(1)Sr4Zn2 octahedra. The corner-sharing octahedral tilt angles are 63°. In the second O site, O(2) is bonded to three equivalent Sr(1) and two equivalent Zn(1) atoms to form distorted OSr3Zn2 square pyramids that share corners with eight equivalent O(1)Sr4Zn2 octahedra, edges with four equivalent O(1)Sr4Zn2 octahedra, and edges with four equivalent O(2)Sr3Zn2 square pyramids. The corner-sharing octahedral tilt angles range from 25-62°. |
Ag Ag Ag Ag S S O O O O O O O O | data_Ag2SO4
_symmetry_space_group_name_H-M Fddd
_cell_length_a 5.7
_cell_length_b 11.43
_cell_length_c 12.49
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 70
_chemical_formula_structural Ag2SO4
_chemical_formula_sum 'Ag16 S8 O32'
_cell_volume 814.03
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x, -y, -z'
4 '-x, y, -z'
5 '-x+1/4, -y+1/4, -z+1/4'
6 'x+1/4, y+1/4, -z+1/4'
7 '-x+1/4, y+1/4, z+1/4'
8 'x+1/4, -y+1/4, z+1/4'
9 'x+1/2, y, z+1/2'
10 '-x+1/2, -y, z+1/2'
11 'x+1/2, -y, -z+1/2'
12 '-x+1/2, y, -z+1/2'
13 '-x+3/4, -y+1/4, -z+3/4'
14 'x+3/4, y+1/4, -z+3/4'
15 '-x+3/4, y+1/4, z+3/4'
16 'x+3/4, -y+1/4, z+3/4'
17 'x+1/2, y+1/2, z'
18 '-x+1/2, -y+1/2, z'
19 'x+1/2, -y+1/2, -z'
20 '-x+1/2, y+1/2, -z'
21 '-x+3/4, -y+3/4, -z+1/4'
22 'x+3/4, y+3/4, -z+1/4'
23 '-x+3/4, y+3/4, z+1/4'
24 'x+3/4, -y+3/4, z+1/4'
25 'x, y+1/2, z+1/2'
26 '-x, -y+1/2, z+1/2'
27 'x, -y+1/2, -z+1/2'
28 '-x, y+1/2, -z+1/2'
29 '-x+1/4, -y+3/4, -z+3/4'
30 'x+1/4, y+3/4, -z+3/4'
31 '-x+1/4, y+3/4, z+3/4'
32 'x+1/4, -y+3/4, z+3/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 16 0.0 0.2 0.5 1.0
S S1 8 0.0 0.0 0.0 1.0
O O2 32 0.1 0.17 0.32 1.0
| 5.7 6.4 6.9
79 65 63
Ag
0.18 0.65 0.25
Ag
0.57 0.85 0.25
Ag
0.82 0.35 0.75
Ag
0.43 0.15 0.75
S
0.88 0.25 0.25
S
0.12 0.75 0.75
O
0.17 0.10 0.11
O
0.88 0.40 0.39
O
0.73 0.10 0.39
O
0.72 0.40 0.11
O
0.83 0.90 0.89
O
0.12 0.60 0.61
O
0.28 0.60 0.89
O
0.27 0.90 0.61 | Ag4O8S2 | Ag Ag Ag Ag S S O O O O O O O O 0 7 - o o 0 11 o o o 0 8 - + o 0 12 o o - 0 9 o o o 0 6 o + o 1 9 o o o 1 6 o + o 1 13 o o o 1 7 o o o 1 10 o o - 1 8 o + o 2 10 o - o 2 12 o o o 2 9 o o + 2 13 + - o 2 7 o o o 2 11 + o o 3 13 o - o 3 6 o o + 3 11 o o o 3 8 o o o 3 10 o - o 3 12 o o o 4 8 o o o 4 9 o o o 4 6 + o o 4 7 o o o 5 11 o o o 5 10 - o o 5 12 o o o 5 13 o o o | data_Ag2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.7
_cell_length_b 6.39
_cell_length_c 6.86
_cell_angle_alpha 79.32
_cell_angle_beta 65.47
_cell_angle_gamma 63.5
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2SO4
_chemical_formula_sum 'Ag4 S2 O8'
_cell_volume 203.51
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag10 1 0.18 0.65 0.25 1.0
Ag Ag11 1 0.57 0.85 0.25 1.0
Ag Ag12 1 0.82 0.35 0.75 1.0
Ag Ag13 1 0.43 0.15 0.75 1.0
S S8 1 0.88 0.25 0.25 1.0
S S9 1 0.12 0.75 0.75 1.0
O O0 1 0.17 0.1 0.11 1.0
O O1 1 0.88 0.4 0.39 1.0
O O2 1 0.73 0.1 0.39 1.0
O O3 1 0.72 0.4 0.11 1.0
O O4 1 0.83 0.9 0.89 1.0
O O5 1 0.12 0.6 0.61 1.0
O O6 1 0.28 0.6 0.89 1.0
O O7 1 0.27 0.9 0.61 1.0
| Ag
Ag 1 3.1
Ag 2 4.5 1 93
Ag 3 3.1 1 53 2 -180
S 2 3.4 4 41 3 87
S 4 3.4 2 41 1 -87
O 1 3.8 5 84 4 -80
O 5 1.5 3 32 2 31
O 5 1.5 4 32 8 161
O 5 1.5 8 108 9 121
O 3 3.8 8 104 6 -79
O 6 1.5 1 32 4 -31
O 6 1.5 12 108 3 -34
O 6 1.5 2 32 12 -161 | mb-log-gvrh-00505 | Fddd
S (2a) [O]S(=O)(=O)[O]
Ag (4f) [O][Ag]([Ag])([Ag])[O].[O].[O].[O].[O]
O (8h) O=S | Ag Ag Ag Ag S S O O O O O O O O 5.7 6.39 6.86 79 65 63 | Ag2SO4 crystallizes in the orthorhombic Fddd space group. Ag(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. There are two shorter (2.34 Å) and two longer (2.57 Å) Ag(1)-O(1) bond lengths. S(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All S(1)-O(1) bond lengths are 1.53 Å. O(1) is bonded in a 1-coordinate geometry to two equivalent Ag(1) and one S(1) atom. |
Y Y Y Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni | data_YAl3Ni2
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 9.02
_cell_length_b 9.02
_cell_length_c 4.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 191
_chemical_formula_structural YAl3Ni2
_chemical_formula_sum 'Y3 Al9 Ni6'
_cell_volume 287.09
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z'
4 '-x+y, -x, -z'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z'
8 'x, y, -z'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z'
12 '-y, x-y, -z'
13 '-y, -x, -z'
14 'y, x, z'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z'
18 'x-y, -y, z'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z'
22 '-x, -x+y, z'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 2 0.33 0.67 0.5 1.0
Y Y1 1 0.0 0.0 0.0 1.0
Al Al2 6 0.0 0.3 0.5 1.0
Al Al3 3 0.0 0.5 0.0 1.0
Ni Ni4 6 0.18 0.36 0.0 1.0
| 9.0 9.0 4.1
90 90 119
Y
0.33 0.67 0.50
Y
0.67 0.33 0.50
Y
0.00 0.00 0.00
Al
0.00 0.30 0.50
Al
0.00 0.50 0.00
Al
0.50 0.50 0.00
Al
0.50 0.00 0.00
Al
0.70 0.00 0.50
Al
0.70 0.70 0.50
Al
0.30 0.00 0.50
Al
0.00 0.70 0.50
Al
0.30 0.30 0.50
Ni
0.82 0.18 0.00
Ni
0.82 0.64 0.00
Ni
0.18 0.82 0.00
Ni
0.64 0.82 0.00
Ni
0.36 0.18 0.00
Ni
0.18 0.36 0.00 | Al9Ni6Y3 | Y Y Y Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni 0 17 o o o 0 17 o o + 0 4 o o o 0 4 o o + 0 3 o o o 0 14 o o o 0 14 o o + 0 9 o + o 0 10 o o o 0 5 o o o 0 5 o o + 0 11 o o o 0 6 o + o 0 6 o + + 0 15 o o o 0 15 o o + 0 7 o + o 0 8 o o o 1 16 o o o 1 16 o o + 1 11 o o o 1 9 o o o 1 5 o o o 1 5 o o + 1 8 o o o 1 12 o o o 1 12 o o + 1 6 o o o 1 6 o o + 1 3 + o o 1 7 o o o 1 4 + o o 1 4 + o + 1 13 o o o 1 13 o o + 1 10 + o o 2 8 - - - 2 8 - - o 2 15 - - o 2 3 o o - 2 3 o o o 2 7 - o - 2 7 - o o 2 17 o o o 2 12 - o o 2 10 o - - 2 10 o - o 2 14 o - o 2 13 - - o 2 11 o o - 2 11 o o o 2 9 o o - 2 9 o o o 2 16 o o o 3 12 - o o 3 12 - o + 3 7 - o o 3 4 o o o 3 4 o o + 3 17 o o o 3 17 o o + 3 11 o o o 4 12 - o o 4 10 o o - 4 10 o o o 4 13 - o o 4 17 o o o 4 14 o o o 5 11 o o - 5 11 o o o 5 17 o o o 5 15 o o o 5 16 o o o 5 8 o o - 5 8 o o o 5 13 o o o 6 14 o - o 6 9 o o - 6 9 o o o 6 16 o o o 6 15 o - o 6 7 o o - 6 7 o o o 6 12 o o o 7 15 o - o 7 15 o - + 7 8 o - o 7 12 o o o 7 12 o o + 8 15 o o o 8 15 o o + 8 13 o o o 8 13 o o + 8 10 + o o 9 14 o - o 9 14 o - + 9 10 o - o 9 16 o o o 9 16 o o + 9 11 o o o 10 13 - o o 10 13 - o + 10 14 o o o 10 14 o o + 11 17 o o o 11 17 o o + 11 16 o o o 11 16 o o + 12 15 o - o 12 17 + o o 13 15 o o o 13 14 + o o 14 16 o + o 16 17 o o o | data_YAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02
_cell_length_b 9.02
_cell_length_c 4.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl3Ni2
_chemical_formula_sum 'Y3 Al9 Ni6'
_cell_volume 287.09
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y15 1 0.33 0.67 0.5 1.0
Y Y16 1 0.67 0.33 0.5 1.0
Y Y17 1 0.0 0.0 0.0 1.0
Al Al0 1 0.0 0.3 0.5 1.0
Al Al1 1 0.0 0.5 0.0 1.0
Al Al2 1 0.5 0.5 0.0 1.0
Al Al3 1 0.5 0.0 0.0 1.0
Al Al4 1 0.7 0.0 0.5 1.0
Al Al5 1 0.7 0.7 0.5 1.0
Al Al6 1 0.3 0.0 0.5 1.0
Al Al7 1 0.0 0.7 0.5 1.0
Al Al8 1 0.3 0.3 0.5 1.0
Ni Ni9 1 0.82 0.18 0.0 1.0
Ni Ni10 1 0.82 0.64 0.0 1.0
Ni Ni11 1 0.18 0.82 0.0 1.0
Ni Ni12 1 0.64 0.82 0.0 1.0
Ni Ni13 1 0.36 0.18 0.0 1.0
Ni Ni14 1 0.18 0.36 0.0 1.0
| Y
Y 1 5.2
Y 1 5.6 2 62
Al 1 3.2 3 32 2 -130
Al 4 2.7 1 67 3 -83
Al 1 3.3 2 38 4 -90
Al 2 3.3 3 54 6 -115
Al 7 2.7 2 63 6 174
Al 6 2.7 2 63 1 49
Al 7 2.7 2 63 3 -41
Al 5 2.7 1 63 4 98
Al 4 2.7 10 30 6 -33
Ni 7 2.5 8 57 2 75
Ni 6 2.5 9 57 2 -75
Ni 5 2.5 11 57 1 -75
Ni 6 2.5 9 57 14 -86
Ni 7 2.5 6 25 10 52
Ni 5 2.5 6 25 4 -52 | mb-log-gvrh-00513 | P6/mmm
Y (1a) [Al@@]123[Al@]45[Ni]6783[Ni]39%102[Al@]21[Al@]1%11[Ni]%12%132[Al@]29[Al@@]63[Al@]38[Ni]685[Al@]54[Al@@]41[Ni]19%145[Y]7%10%126[Ni]5%1149[Al@]%132[Al@@]%145[Al@]381
Y (2d) [Al]1234[Al]567[Ni]893[Al]32[Al]2%10%11[Al]%121[Ni]145[Al]46[Al]56%13[Al]78[Ni]786[Y]6%1491[Ni]12%12[Al]29%11[Ni]3%106[Al]79[Al]3%138[Ni]45%14[Al]123
Al (3f) [Al]123[Ni]4567[Ni]89%101[Y]1%112[Y]2%12%10[Al]%1068[Y]685[Y]534[Al]34%11[Al]%1179%10[Ni]7123[Ni]654%11[Al]%1287
Al (6k) [Al]123[Y]456[Ni]7893[Ni]3%10%112[Y]2%121[Al]14[Ni]4%13%146[Al]6%1557[Y]58%10[Al]7832[Ni]%1214([Al]9%11%1367)[Y]%14%1558
Ni (6l) [Ni]123[Al]4567[Al]89%102[Y]2%11%121[Al]1%1334[Y]345[Y]568[Al]68%10%12[Ni]%10791[Al]1%11%133[Ni]26[Al]458%101 | Y Y Y Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni 9.02 9.02 4.08 90 90 120 | Y7(Ni2Al3)3 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 2-coordinate geometry to two equivalent Y(1) and two equivalent Ni(1) atoms. Both Y(1)-Y(1) bond lengths are 0.09 Å. Both Y(1)-Ni(1) bond lengths are 3.11 Å. In the second Y site, Y(2) is bonded in a hexagonal planar geometry to six equivalent Ni(1) atoms. All Y(2)-Ni(1) bond lengths are 2.81 Å. Ni(1) is bonded in a 9-coordinate geometry to one Y(2), two equivalent Y(1), two equivalent Al(2), and four equivalent Al(1) atoms. Both Ni(1)-Al(2) bond lengths are 2.51 Å. All Ni(1)-Al(1) bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to four equivalent Ni(1) atoms. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to four equivalent Ni(1) atoms. |
Na Na Na Na Na Na Na Na Zr Zr Zr Zr O O O O O O O O O O O O | data_Na2ZrO3
_symmetry_space_group_name_H-M C2/c
_cell_length_a 5.69
_cell_length_b 9.87
_cell_length_c 11.24
_cell_angle_alpha 90.0
_cell_angle_beta 99.92
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural Na2ZrO3
_chemical_formula_sum 'Na16 Zr8 O24'
_cell_volume 621.83
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 8 0.24 0.08 1.0 1.0
Na Na1 4 0.0 0.08 0.25 1.0
Na Na2 4 0.25 0.25 0.5 1.0
Zr Zr3 4 0.0 0.25 0.75 1.0
Zr Zr4 4 0.0 0.42 0.25 1.0
O O5 8 0.09 0.42 0.64 1.0
O O6 8 0.15 0.1 0.64 1.0
O O7 8 0.15 0.27 0.14 1.0
| 5.7 5.7 11.2
85 80 60
Na
0.92 0.67 0.25
Na
0.08 0.33 0.75
Na
0.00 0.00 0.00
Na
0.50 0.00 0.50
Na
0.84 0.34 0.50
Na
0.32 0.34 0.00
Na
0.16 0.66 0.50
Na
0.68 0.66 1.00
Zr
0.58 0.34 0.25
Zr
0.42 0.66 0.75
Zr
0.75 1.00 0.75
Zr
0.25 0.00 0.25
O
0.68 0.33 0.86
O
0.49 0.33 0.64
O
0.32 0.67 0.14
O
0.51 0.67 0.36
O
0.88 0.04 0.36
O
0.58 0.04 0.14
O
0.12 0.96 0.64
O
0.42 0.96 0.86
O
0.95 0.30 0.14
O
0.25 0.30 0.36
O
0.05 0.70 0.86
O
0.75 0.70 0.64 | Na8O12Zr4 | Na Na Na Na Na Na Na Na Zr Zr Zr Zr O O O O O O O O O O O O 0 20 o o o 0 15 o o o 0 17 o + o 0 14 + o o 0 21 + o o 0 16 o + o 1 18 o - o 1 23 - o o 1 12 - o o 1 19 o - o 1 13 o o o 1 22 o o o 2 22 o - - 2 12 - o - 2 17 - o o 2 19 o - - 2 14 o - o 2 20 - o o 3 15 o - o 3 18 o - o 3 21 o o o 3 23 o - o 3 16 o o o 3 13 o o o 4 16 o o o 4 13 o o o 4 15 o o o 4 21 + o o 4 18 + - o 4 23 o o o 5 19 o - - 5 20 - o o 5 22 o o - 5 12 o o - 5 17 o o o 5 14 o o o 6 21 o o o 6 16 - + o 6 23 - o o 6 13 o o o 6 15 o o o 6 18 o o o 7 12 o o o 7 19 o o o 7 14 o o + 7 20 o o + 7 22 + o o 7 17 o + + 8 17 o o o 8 21 o o o 8 14 o o o 8 20 o o o 8 16 o o o 8 15 o o o 9 13 o o o 9 18 o o o 9 22 o o o 9 12 o o o 9 23 o o o 9 19 o o o 10 23 o o o 10 19 o o o 10 13 o + o 10 18 + o o 10 22 + o o 10 12 o + o 11 14 o - o 11 20 - o o 11 16 - o o 11 15 o - o 11 17 o o o 11 21 o o o | data_Na2ZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69
_cell_length_b 5.7
_cell_length_c 11.24
_cell_angle_alpha 85.06
_cell_angle_beta 80.08
_cell_angle_gamma 60.03
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZrO3
_chemical_formula_sum 'Na8 Zr4 O12'
_cell_volume 310.91
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.92 0.67 0.25 1.0
Na Na1 1 0.08 0.33 0.75 1.0
Na Na2 1 0.0 0.0 0.0 1.0
Na Na3 1 0.5 0.0 0.5 1.0
Na Na4 1 0.84 0.34 0.5 1.0
Na Na5 1 0.32 0.34 0.0 1.0
Na Na6 1 0.16 0.66 0.5 1.0
Na Na7 1 0.68 0.66 1.0 1.0
Zr Zr8 1 0.58 0.34 0.25 1.0
Zr Zr9 1 0.42 0.66 0.75 1.0
Zr Zr10 1 0.75 1.0 0.75 1.0
Zr Zr11 1 0.25 0.0 0.25 1.0
O O12 1 0.68 0.33 0.86 1.0
O O13 1 0.49 0.33 0.64 1.0
O O14 1 0.32 0.67 0.14 1.0
O O15 1 0.51 0.67 0.36 1.0
O O16 1 0.88 0.04 0.36 1.0
O O17 1 0.58 0.04 0.14 1.0
O O18 1 0.12 0.96 0.64 1.0
O O19 1 0.42 0.96 0.86 1.0
O O20 1 0.95 0.3 0.14 1.0
O O21 1 0.25 0.3 0.36 1.0
O O22 1 0.05 0.7 0.86 1.0
O O23 1 0.75 0.7 0.64 1.0
| Na
Na 1 7.5
Na 1 8.7 2 66
Na 2 3.3 1 47 3 45
Na 1 3.3 4 31 2 57
Na 3 3.3 1 20 4 177
Na 4 3.3 2 60 5 -56
Na 2 5.8 5 67 7 -120
Zr 1 3.3 7 45 4 46
Zr 2 3.3 5 45 8 27
Zr 10 3.3 8 60 5 -69
Zr 9 3.3 6 60 3 -1
O 10 2.1 8 50 2 -52
O 10 2.1 5 45 2 8
O 9 2.1 6 50 1 52
O 9 2.1 7 45 1 -8
O 9 2.1 5 44 4 -62
O 12 2.1 9 40 6 52
O 10 2.1 7 44 14 -175
O 11 2.1 10 40 8 -52
O 9 2.2 1 47 17 -82
O 9 2.2 12 41 4 -51
O 10 2.2 2 47 19 82
O 10 2.2 11 41 5 -2 | mb-log-gvrh-00515 | C2/c
Na (2d) [O][Na].[O].[O].[O].[O].[O]
Na (2e) [O][Na].[O].[O].[O].[O].[O]
Zr (2e) [O][Zr]([O])([O])([O])([O])[O]
Zr (2e) [O][Zr]([O])([O])([O])([O])[O]
O (4f) [Na][Zr]O[Zr].[Na][Na].[Na]
O (4f) [Na][Zr]O[Zr].[Na][Na].[Na]
O (4f) [Na][Zr]O[Zr].[Na][Na].[Na]
Na (4f) [O][Na].[O].[O].[O].[O].[O] | Na Na Na Na Na Na Na Na Zr Zr Zr Zr O O O O O O O O O O O O 5.69 5.7 11.24 85 80 60 | Na2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with three equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There is one shorter (2.32 Å) and one longer (2.54 Å) Na(1)-O(1) bond length. There is one shorter (2.48 Å) and one longer (2.50 Å) Na(1)-O(2) bond length. There is one shorter (2.32 Å) and one longer (2.56 Å) Na(1)-O(3) bond length. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Both Na(2)-O(1) bond lengths are 2.44 Å. Both Na(2)-O(2) bond lengths are 2.40 Å. Both Na(2)-O(3) bond lengths are 2.48 Å. In the third Na site, Na(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. Both Na(3)-O(1) bond lengths are 2.57 Å. Both Na(3)-O(2) bond lengths are 2.30 Å. Both Na(3)-O(3) bond lengths are 2.54 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Both Zr(1)-O(1) bond lengths are 2.20 Å. Both Zr(1)-O(2) bond lengths are 2.19 Å. Both Zr(1)-O(3) bond lengths are 2.16 Å. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. Both Zr(2)-O(1) bond lengths are 2.12 Å. Both Zr(2)-O(2) bond lengths are 2.16 Å. Both Zr(2)-O(3) bond lengths are 2.19 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Na(2), one Na(3), two equivalent Na(1), one Zr(1), and one Zr(2) atom to form a mixture of edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(1) is bonded to one Na(2), one Na(3), two equivalent Na(1), one Zr(1), and one Zr(2) atom to form a mixture of edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), one Zr(1), and one Zr(2) atom to form a mixture of edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. |
Cd Cd Cu Cu Cu Cu Ge Ge S S S S S S S S | data_CdCu2GeS4
_symmetry_space_group_name_H-M Pmn2_1
_cell_length_a 7.76
_cell_length_b 6.6
_cell_length_c 6.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 31
_chemical_formula_structural CdCu2GeS4
_chemical_formula_sum 'Cd2 Cu4 Ge2 S8'
_cell_volume 325.23
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y, z'
4 'x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 2 0.0 0.16 0.01 1.0
Cu Cu1 4 0.25 0.33 0.51 1.0
Ge Ge2 2 0.0 0.82 0.51 1.0
S S3 4 0.23 0.65 0.64 1.0
S S4 2 0.0 0.16 0.6 1.0
S S5 2 0.0 0.79 0.15 1.0
| 6.3 6.6 7.8
90 90 90
Cd
0.51 0.84 0.50
Cd
0.01 0.16 0.00
Cu
0.01 0.67 0.25
Cu
0.51 0.33 0.75
Cu
0.51 0.33 0.25
Cu
0.01 0.67 0.75
Ge
0.01 0.18 0.50
Ge
0.51 0.82 0.00
S
0.10 0.84 0.50
S
0.60 0.16 0.00
S
0.65 0.21 0.50
S
0.15 0.79 0.00
S
0.64 0.65 0.23
S
0.64 0.65 0.77
S
0.14 0.35 0.73
S
0.14 0.35 0.27 | Cd2Cu4Ge2S8 | Cd Cd Cu Cu Cu Cu Ge Ge S S S S S S S S 0 8 o o o 0 12 o o o 0 13 o o o 0 10 o + o 1 9 - o o 1 11 o - o 1 14 o o - 1 15 o o o 2 12 - o o 2 15 o o o 2 11 o o o 2 8 o o o 3 14 o o o 3 10 o o o 3 9 o o + 3 13 o o o 4 15 o o o 4 9 o o o 4 10 o o o 4 12 o o o 5 13 - o o 5 14 o o o 5 8 o o o 5 11 o o + 6 10 - o o 6 8 o - o 6 15 o o o 6 14 o o o 7 11 o o o 7 13 o o - 7 12 o o o 7 9 o + o | data_CdCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34
_cell_length_b 6.6
_cell_length_c 7.76
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2GeS4
_chemical_formula_sum 'Cd2 Cu4 Ge2 S8'
_cell_volume 325.23
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd14 1 0.51 0.84 0.5 1.0
Cd Cd15 1 0.01 0.16 0.0 1.0
Cu Cu8 1 0.01 0.67 0.25 1.0
Cu Cu9 1 0.51 0.33 0.75 1.0
Cu Cu10 1 0.51 0.33 0.25 1.0
Cu Cu11 1 0.01 0.67 0.75 1.0
Ge Ge12 1 0.01 0.18 0.5 1.0
Ge Ge13 1 0.51 0.82 0.0 1.0
S S0 1 0.1 0.84 0.5 1.0
S S1 1 0.6 0.16 0.0 1.0
S S2 1 0.65 0.21 0.5 1.0
S S3 1 0.15 0.79 0.0 1.0
S S4 1 0.64 0.65 0.23 1.0
S S5 1 0.64 0.65 0.77 1.0
S S6 1 0.14 0.35 0.73 1.0
S S7 1 0.14 0.35 0.27 1.0
| Cd
Cd 1 6.8
Cu 1 3.9 2 30
Cu 1 3.9 3 90 2 -55
Cu 2 3.9 3 60 4 -35
Cu 3 3.9 1 60 4 55
Ge 3 3.8 6 59 5 54
Ge 5 3.8 3 60 1 -71
S 3 2.3 6 34 1 -42
S 5 2.3 2 70 8 -90
S 4 2.3 5 32 10 20
S 8 2.3 3 33 9 -133
S 8 2.3 5 35 1 41
S 4 2.3 1 39 11 120
S 7 2.3 4 34 6 -30
S 7 2.3 5 34 3 30 | mb-log-gvrh-00530 | Pmn2_1
S (2a) [Cu]S([Cd])([Ge])[Cu]
S (2a) [Cu]S([Cd])([Ge])[Cu]
Cd (2a) [S][Cd]([S])([S])[S]
Ge (2a) [S][Ge]([S])([S])[S]
S (4b) [Cu]S([Cd])([Ge])[Cu]
Cu (4b) [S][Cu]([S])([S])[S] | Cd Cd Cu Cu Cu Cu Ge Ge S S S S S S S S 6.34 6.6 7.76 90 90 90 | Cu2CdGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cd(1)S4 tetrahedra, and corners with four equivalent Ge(1)S4 tetrahedra. The Cu(1)-S(2) bond length is 2.31 Å. The Cu(1)-S(3) bond length is 2.28 Å. There is one shorter (2.27 Å) and one longer (2.35 Å) Cu(1)-S(1) bond length. Cd(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CdS4 tetrahedra that share corners with four equivalent Ge(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. The Cd(1)-S(2) bond length is 2.60 Å. The Cd(1)-S(3) bond length is 2.60 Å. Both Cd(1)-S(1) bond lengths are 2.58 Å. Ge(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form GeS4 tetrahedra that share corners with four equivalent Cd(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. The Ge(1)-S(2) bond length is 2.32 Å. The Ge(1)-S(3) bond length is 2.29 Å. Both Ge(1)-S(1) bond lengths are 2.26 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1), one Cd(1), and one Ge(1) atom to form corner-sharing SCdCu2Ge tetrahedra. In the second S site, S(2) is bonded to two equivalent Cu(1), one Cd(1), and one Ge(1) atom to form corner-sharing SCdCu2Ge tetrahedra. In the third S site, S(3) is bonded to two equivalent Cu(1), one Cd(1), and one Ge(1) atom to form corner-sharing SCdCu2Ge tetrahedra. |
Cs Cs Ca Cl Cl Cl Cl | data_Cs2CaCl4
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 5.44
_cell_length_b 5.44
_cell_length_c 17.51
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Cs2CaCl4
_chemical_formula_sum 'Cs4 Ca2 Cl8'
_cell_volume 517.17
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 4 0.0 0.0 0.36 1.0
Ca Ca1 2 0.0 0.0 0.0 1.0
Cl Cl2 4 0.0 0.0 0.16 1.0
Cl Cl3 4 0.0 0.5 0.0 1.0
| 5.4 5.4 9.6
106 106 90
Cs
0.36 0.36 0.71
Cs
0.64 0.64 0.29
Ca
0.00 0.00 0.00
Cl
0.16 0.16 0.31
Cl
0.84 0.84 0.69
Cl
0.00 0.50 0.00
Cl
0.50 0.00 0.00 | CaCl4Cs2 | Cs Cs Ca Cl Cl Cl Cl 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 o o + 0 5 + o + 0 6 o o + 0 6 o + + 1 6 o o o 1 6 o + o 1 5 o o o 1 5 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 3 o o o | data_Cs2CaCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44
_cell_length_b 5.44
_cell_length_c 9.56
_cell_angle_alpha 106.52
_cell_angle_beta 106.52
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CaCl4
_chemical_formula_sum 'Cs2 Ca1 Cl4'
_cell_volume 258.58
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.36 0.36 0.71 1.0
Cs Cs1 1 0.64 0.64 0.29 1.0
Ca Ca2 1 0.0 0.0 0.0 1.0
Cl Cl3 1 0.16 0.16 0.31 1.0
Cl Cl4 1 0.84 0.84 0.69 1.0
Cl Cl5 1 0.0 0.5 0.0 1.0
Cl Cl6 1 0.5 0.0 0.0 1.0
| Cs
Cs 1 5.3
Ca 2 4.6 1 77
Cl 3 2.7 1 0 2 180
Cl 2 3.5 1 46 4 -180
Cl 3 2.7 2 54 4 119
Cl 3 2.7 2 54 6 122 | mb-log-gvrh-00534 | I4/mmm
Ca (1a) Cl[Ca]Cl.[Cl].[Cl].[Cl].[Cl]
Cl (2c) Cl[Ca][Cs].[Cs][Ca][Cs].[Cs]
Cl (2e) Cl[Ca].[Cs]
Cs (2e) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl] | Cs Cs Ca Cl Cl Cl Cl 5.44 5.44 9.56 106 106 90 | Cs2CaCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a 9-coordinate geometry to four equivalent Cl(2) and five equivalent Cl(1) atoms. All Cs(1)-Cl(2) bond lengths are 3.66 Å. There is one shorter (3.50 Å) and four longer (3.86 Å) Cs(1)-Cl(1) bond lengths. Ca(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedra are not tilted. Both Ca(1)-Cl(1) bond lengths are 2.80 Å. All Ca(1)-Cl(2) bond lengths are 2.72 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded to four equivalent Cs(1) and two equivalent Ca(1) atoms to form distorted ClCs4Ca2 octahedra that share corners with two equivalent Cl(2)Cs4Ca2 octahedra, corners with twelve equivalent Cl(1)Cs5Ca octahedra, edges with two equivalent Cl(2)Cs4Ca2 octahedra, faces with four equivalent Cl(2)Cs4Ca2 octahedra, and faces with four equivalent Cl(1)Cs5Ca octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second Cl site, Cl(1) is bonded to five equivalent Cs(1) and one Ca(1) atom to form distorted ClCs5Ca octahedra that share corners with five equivalent Cl(1)Cs5Ca octahedra, corners with twelve equivalent Cl(2)Cs4Ca2 octahedra, edges with eight equivalent Cl(1)Cs5Ca octahedra, and faces with four equivalent Cl(2)Cs4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. |
Sr Sr Sr Sr Sr Sr Sr Sr Zr Zr N N N N N N N N | data_Sr4ZrN4
_symmetry_space_group_name_H-M P-1
_cell_length_a 6.5
_cell_length_b 6.51
_cell_length_c 9.81
_cell_angle_alpha 80.51
_cell_angle_beta 71.13
_cell_angle_gamma 67.98
_symmetry_Int_Tables_number 2
_chemical_formula_structural Sr4ZrN4
_chemical_formula_sum 'Sr8 Zr2 N8'
_cell_volume 363.68
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 2 0.05 0.76 0.4 1.0
Sr Sr1 2 0.24 0.75 0.99 1.0
Sr Sr2 2 0.39 0.26 0.82 1.0
Sr Sr3 2 0.48 0.73 0.57 1.0
Zr Zr4 2 0.15 0.28 0.24 1.0
N N5 2 0.15 0.14 0.06 1.0
N N6 2 0.17 0.52 0.63 1.0
N N7 2 0.3 0.02 0.38 1.0
N N8 2 0.36 0.48 0.2 1.0
| 6.5 6.5 9.8
71 80 67
Sr
0.74 0.61 0.18
Sr
0.26 0.39 0.82
Sr
0.75 0.24 0.99
Sr
0.25 0.76 0.01
Sr
0.73 0.48 0.57
Sr
0.27 0.52 0.43
Sr
0.24 0.95 0.60
Sr
0.76 0.05 0.40
Zr
0.72 0.85 0.76
Zr
0.28 0.15 0.24
N
0.98 0.70 0.62
N
0.02 0.30 0.38
N
0.86 0.85 0.94
N
0.14 0.15 0.06
N
0.52 0.64 0.80
N
0.48 0.36 0.20
N
0.48 0.83 0.37
N
0.52 0.17 0.63 | N8Sr8Zr2 | Sr Sr Sr Sr Sr Sr Sr Sr Zr Zr N N N N N N N N 0 15 o o o 0 16 o o o 0 11 + o o 0 12 o o - 1 13 o o + 1 10 - o o 1 17 o o o 1 14 o o o 2 12 o - o 2 14 o o o 2 15 o o + 2 13 + o + 3 12 - o - 3 14 o o - 3 15 o o o 3 13 o + o 4 17 o o o 4 16 o o o 4 14 o o o 4 11 + o o 4 10 o o o 5 11 o o o 5 10 - o o 5 15 o o o 5 17 o o o 5 16 o o o 6 10 - o o 6 11 o + o 6 16 o o o 6 14 o o o 6 17 o + o 7 16 o - o 7 15 o o o 7 17 o o o 7 10 o - o 7 11 + o o 8 14 o o o 8 17 o + o 8 10 o o o 8 12 o o o 9 13 o o o 9 11 o o o 9 16 o - o 9 15 o o o | data_Sr4ZrN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51
_cell_length_b 6.5
_cell_length_c 9.81
_cell_angle_alpha 71.13
_cell_angle_beta 80.51
_cell_angle_gamma 67.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4ZrN4
_chemical_formula_sum 'Sr8 Zr2 N8'
_cell_volume 363.68
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.74 0.61 0.18 1.0
Sr Sr1 1 0.26 0.39 0.82 1.0
Sr Sr2 1 0.75 0.24 0.99 1.0
Sr Sr3 1 0.25 0.76 0.01 1.0
Sr Sr4 1 0.73 0.48 0.57 1.0
Sr Sr5 1 0.27 0.52 0.43 1.0
Sr Sr6 1 0.24 0.95 0.6 1.0
Sr Sr7 1 0.76 0.05 0.4 1.0
Zr Zr8 1 0.72 0.85 0.76 1.0
Zr Zr9 1 0.28 0.15 0.24 1.0
N N10 1 0.98 0.7 0.62 1.0
N N11 1 0.02 0.3 0.38 1.0
N N12 1 0.86 0.85 0.94 1.0
N N13 1 0.14 0.15 0.06 1.0
N N14 1 0.52 0.64 0.8 1.0
N N15 1 0.48 0.36 0.2 1.0
N N16 1 0.48 0.83 0.37 1.0
N N17 1 0.52 0.17 0.63 1.0
| Sr
Sr 1 6.5
Sr 2 3.5 1 92
Sr 1 3.5 2 92 3 -180
Sr 1 3.6 2 28 3 -9
Sr 5 3.5 2 61 1 0
Sr 2 3.5 5 59 6 -74
Sr 1 3.5 6 59 5 74
Zr 5 3.4 7 59 3 -56
Zr 6 3.4 8 59 4 56
N 9 2.1 5 51 3 111
N 10 2.1 6 51 4 -111
N 9 2.1 11 110 3 83
N 10 2.1 12 110 4 -83
N 9 2.1 7 51 2 -4
N 10 2.1 8 51 1 4
N 5 2.7 1 47 6 -60
N 6 2.7 2 47 5 60 | mb-log-gvrh-00564 | P-1
Sr (2i) [N][Sr][N].[N].[N]
Sr (2i) [N][Sr][N].[N].[N]
Sr (2i) [N][Sr][N][Sr].[N].[N].[N]
Sr (2i) [N][Sr][N][Sr].[N].[N].[N]
Zr (2i) [N][Zr]([N])([N])[N]
N (2i) [Sr][N]1([Zr])[Sr][Sr]1
N (2i) [Sr][Sr][N]([Zr][Sr])([Sr])[Sr]
N (2i) [Sr][Zr]([N]1([Sr])[Sr][Sr]1)[Sr]
N (2i) [Sr][Zr][N]1([Sr])[Sr][Sr]1.[Sr] | Sr Sr Sr Sr Sr Sr Sr Sr Zr Zr N N N N N N N N 6.51 6.5 9.81 71 80 67 | Sr4ZrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one N(4), two equivalent N(2), and two equivalent N(3) atoms to form SrN5 square pyramids that share corners with three equivalent Sr(4)N5 square pyramids, a cornercorner with one Zr(1)N4 tetrahedra, corners with two equivalent Sr(2)N4 tetrahedra, edges with two equivalent Sr(1)N5 square pyramids, edges with three equivalent Sr(4)N5 square pyramids, and edges with two equivalent Zr(1)N4 tetrahedra. The Sr(1)-N(4) bond length is 2.66 Å. There is one shorter (2.68 Å) and one longer (2.80 Å) Sr(1)-N(2) bond length. Both Sr(1)-N(3) bond lengths are 2.70 Å. In the second Sr site, Sr(2) is bonded to two equivalent N(1) and two equivalent N(4) atoms to form distorted SrN4 tetrahedra that share corners with two equivalent Sr(1)N5 square pyramids, corners with two equivalent Sr(4)N5 square pyramids, corners with four equivalent Zr(1)N4 tetrahedra, and edges with two equivalent Sr(2)N4 tetrahedra. There is one shorter (2.54 Å) and one longer (2.55 Å) Sr(2)-N(1) bond length. There is one shorter (2.60 Å) and one longer (2.71 Å) Sr(2)-N(4) bond length. In the third Sr site, Sr(3) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Sr(3)-N(1) bond length is 2.55 Å. The Sr(3)-N(2) bond length is 2.69 Å. The Sr(3)-N(3) bond length is 2.66 Å. The Sr(3)-N(4) bond length is 2.70 Å. In the fourth Sr site, Sr(4) is bonded to one N(4), two equivalent N(2), and two equivalent N(3) atoms to form SrN5 square pyramids that share corners with three equivalent Sr(1)N5 square pyramids, corners with two equivalent Sr(2)N4 tetrahedra, corners with three equivalent Zr(1)N4 tetrahedra, edges with two equivalent Sr(4)N5 square pyramids, edges with three equivalent Sr(1)N5 square pyramids, and an edgeedge with one Zr(1)N4 tetrahedra. The Sr(4)-N(4) bond length is 2.73 Å. There is one shorter (2.66 Å) and one longer (2.70 Å) Sr(4)-N(2) bond length. There is one shorter (2.65 Å) and one longer (2.72 Å) Sr(4)-N(3) bond length. Zr(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form ZrN4 tetrahedra that share a cornercorner with one Sr(1)N5 square pyramid, corners with three equivalent Sr(4)N5 square pyramids, corners with four equivalent Sr(2)N4 tetrahedra, an edgeedge with one Sr(4)N5 square pyramid, and edges with two equivalent Sr(1)N5 square pyramids. The Zr(1)-N(1) bond length is 2.12 Å. The Zr(1)-N(2) bond length is 2.11 Å. The Zr(1)-N(3) bond length is 2.14 Å. The Zr(1)-N(4) bond length is 2.13 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Sr(3), two equivalent Sr(2), and one Zr(1) atom. In the second N site, N(2) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(4), and one Zr(1) atom to form a mixture of distorted edge and corner-sharing NSr5Zr octahedra. The corner-sharing octahedral tilt angles range from 10-23°. In the third N site, N(3) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(4), and one Zr(1) atom to form a mixture of edge and corner-sharing NSr5Zr octahedra. The corner-sharing octahedral tilt angles range from 10-23°. In the fourth N site, N(4) is bonded to one Sr(1), one Sr(3), one Sr(4), two equivalent Sr(2), and one Zr(1) atom to form a mixture of distorted edge and corner-sharing NSr5Zr octahedra. The corner-sharing octahedral tilt angles range from 11-14°. |
Pr Pr Si Si Si Si Ag Ag | data_PrSi2Ag
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.29
_cell_length_b 17.65
_cell_length_c 4.25
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural PrSi2Ag
_chemical_formula_sum 'Pr4 Si8 Ag4'
_cell_volume 321.64
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 4 0.0 0.4 0.25 1.0
Si Si1 4 0.0 0.03 0.25 1.0
Si Si2 4 0.0 0.16 0.25 1.0
Ag Ag3 4 0.0 0.25 0.75 1.0
| 4.2 4.3 9.1
103 90 90
Pr
0.25 0.40 0.81
Pr
0.75 0.60 0.19
Si
0.25 0.03 0.07
Si
0.75 0.97 0.93
Si
0.25 0.16 0.33
Si
0.75 0.84 0.67
Ag
0.25 0.75 0.50
Ag
0.75 0.25 0.50 | Ag2Pr2Si4 | Pr Pr Si Si Si Si Ag Ag 0 7 - o o 0 7 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 6 o - o 0 6 o o o 0 2 o o + 0 2 o + + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 6 o o o 1 6 + o o 1 3 o - - 1 3 o o - 1 7 o o o 1 7 o + o 2 3 - - - 2 3 o - - 2 4 o o o 3 5 o o o 4 7 - o o 4 7 o o o 4 6 o - o 4 6 o o o 5 6 o o o 5 6 + o o 5 7 o o o 5 7 o + o 6 7 - o o 6 7 - + o 6 7 o o o 6 7 o + o | data_PrSi2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25
_cell_length_b 4.29
_cell_length_c 9.08
_cell_angle_alpha 103.66
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSi2Ag
_chemical_formula_sum 'Pr2 Si4 Ag2'
_cell_volume 160.82
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25 0.4 0.81 1.0
Pr Pr1 1 0.75 0.6 0.19 1.0
Si Si2 1 0.25 0.03 0.07 1.0
Si Si3 1 0.75 0.97 0.93 1.0
Si Si4 1 0.25 0.16 0.33 1.0
Si Si5 1 0.75 0.84 0.67 1.0
Ag Ag6 1 0.25 0.75 0.5 1.0
Ag Ag7 1 0.75 0.25 0.5 1.0
| Pr
Pr 1 6.2
Si 2 3.2 1 81
Si 1 3.2 2 81 3 -180
Si 3 2.3 2 69 1 0
Si 4 2.3 1 69 2 0
Ag 5 2.6 6 35 2 -89
Ag 6 2.6 5 35 7 180 | mb-log-gvrh-00572 | Cmcm
Ag (2c) [Pr]1234[Pr]567[Si]893[Ag]3%101[Ag]1%11%129[Si]945[Ag@@]42[Si]23%11[Pr]35%10[Ag]681[Si]1%125[Ag@@]79[Pr]4231
Pr (2c) [Pr]1[Si]2[Si][Si]3[Ag@]45[Si]6[Si][Si]1[Si][Si]1[Ag@@]7([Si]([Si]2)[Ag@@]347)[Ag@@]561
Si (2c) [Pr][Si]123[Pr@]45[Pr]673[Pr@]31[Ag@@]18[Si]9%102[Ag@@]41[Ag]569[Ag]738%10
Si (2c) [Pr][Si]1[Pr]2[Si@]34[Si]1([Pr])([Pr])[Si]1[Pr@@]23[Pr]41 | Pr Pr Si Si Si Si Ag Ag 4.25 4.29 9.08 103 90 90 | PrAgSi2 crystallizes in the orthorhombic Cmcm space group. Pr(1) is bonded in a 14-coordinate geometry to four equivalent Ag(1), four equivalent Si(2), and six equivalent Si(1) atoms. There are two shorter (3.39 Å) and two longer (3.41 Å) Pr(1)-Ag(1) bond lengths. All Pr(1)-Si(2) bond lengths are 3.20 Å. There are two shorter (3.14 Å) and four longer (3.26 Å) Pr(1)-Si(1) bond lengths. Ag(1) is bonded to four equivalent Pr(1), four equivalent Ag(1), and four equivalent Si(2) atoms to form a mixture of distorted face and corner-sharing AgPr4Si4Ag4 cuboctahedra. All Ag(1)-Ag(1) bond lengths are 3.02 Å. There are two shorter (2.65 Å) and two longer (2.67 Å) Ag(1)-Si(2) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Pr(1), one Si(2), and two equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 2.29 Å. Both Si(1)-Si(1) bond lengths are 2.37 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Pr(1), four equivalent Ag(1), and one Si(1) atom. |
Rb Rb Rb Rb Ta Ta Ta Ta O O O O O O O O O O O O | data_RbTaO3
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.72
_cell_length_b 8.59
_cell_length_c 8.27
_cell_angle_alpha 90.0
_cell_angle_beta 94.74
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural RbTaO3
_chemical_formula_sum 'Rb8 Ta8 O24'
_cell_volume 688.78
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 4 0.0 0.24 0.5 1.0
Rb Rb1 4 0.16 0.5 0.24 1.0
Ta Ta2 4 0.0 0.19 0.0 1.0
Ta Ta3 4 0.24 0.5 0.8 1.0
O O4 8 0.11 0.34 0.9 1.0
O O5 8 0.12 0.17 0.21 1.0
O O6 4 0.12 0.0 0.95 1.0
O O7 4 0.17 0.5 0.59 1.0
| 6.5 6.5 8.3
86 86 82
Rb
0.66 0.66 0.76
Rb
0.34 0.34 0.24
Rb
0.24 0.76 0.50
Rb
0.76 0.24 0.50
Ta
0.19 0.81 0.00
Ta
0.81 0.19 0.00
Ta
0.74 0.74 0.20
Ta
0.26 0.26 0.80
O
0.12 0.12 0.05
O
0.88 0.88 0.95
O
0.77 0.45 0.10
O
0.55 0.23 0.90
O
0.23 0.55 0.90
O
0.45 0.77 0.10
O
0.33 0.33 0.59
O
0.67 0.67 0.41
O
0.29 0.95 0.79
O
0.05 0.71 0.21
O
0.71 0.05 0.21
O
0.95 0.29 0.79 | O12Rb4Ta4 | Rb Rb Rb Rb Ta Ta Ta Ta O O O O O O O O O O O O 0 12 o o o 0 11 o o o 0 13 o o + 0 16 o o o 0 10 o o + 0 19 o o o 0 15 o o o 0 9 o o o 1 8 o o o 1 14 o o o 1 17 o o o 1 12 o o - 1 18 o o o 1 11 o o - 1 13 o o o 1 10 o o o 2 17 o o o 2 15 o o o 2 14 o o o 2 16 o o o 3 18 o o o 3 15 o o o 3 14 o o o 3 19 o o o 4 17 o o o 4 9 - o - 4 8 o + o 4 12 o o - 4 13 o o o 4 16 o o - 5 18 o o o 5 11 o o - 5 10 o o o 5 9 o - - 5 8 + o o 5 19 o o - 6 10 o o o 6 15 o o o 6 13 o o o 6 17 + o o 6 18 o + o 6 9 o o - 7 16 o - o 7 19 - o o 7 11 o o o 7 14 o o o 7 12 o o o 7 8 o o + 8 9 - - - 8 19 - o - 8 16 o - - 9 18 o + + 9 17 + o + | data_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49
_cell_length_b 6.49
_cell_length_c 8.27
_cell_angle_alpha 86.45
_cell_angle_beta 86.45
_cell_angle_gamma 82.95
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTaO3
_chemical_formula_sum 'Rb4 Ta4 O12'
_cell_volume 344.39
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb12 1 0.66 0.66 0.76 1.0
Rb Rb13 1 0.34 0.34 0.24 1.0
Rb Rb14 1 0.24 0.76 0.5 1.0
Rb Rb15 1 0.76 0.24 0.5 1.0
Ta Ta16 1 0.19 0.81 0.0 1.0
Ta Ta17 1 0.81 0.19 0.0 1.0
Ta Ta18 1 0.74 0.74 0.2 1.0
Ta Ta19 1 0.26 0.26 0.8 1.0
O O0 1 0.12 0.12 0.05 1.0
O O1 1 0.88 0.88 0.95 1.0
O O2 1 0.77 0.45 0.1 1.0
O O3 1 0.55 0.23 0.9 1.0
O O4 1 0.23 0.55 0.9 1.0
O O5 1 0.45 0.77 0.1 1.0
O O6 1 0.33 0.33 0.59 1.0
O O7 1 0.67 0.67 0.41 1.0
O O8 1 0.29 0.95 0.79 1.0
O O9 1 0.05 0.71 0.21 1.0
O O10 1 0.71 0.05 0.21 1.0
O O11 1 0.95 0.29 0.79 1.0
| Rb
Rb 1 5.6
Rb 1 3.6 2 39
Rb 2 3.6 1 39 3 -180
Ta 2 3.6 3 70 4 -136
Ta 2 3.6 4 70 5 82
Ta 2 3.9 5 64 6 57
Ta 1 3.9 3 64 4 -67
O 2 2.7 5 91 6 -91
O 1 2.7 3 138 4 156
O 6 1.9 7 2 2 -50
O 8 2.0 1 53 4 78
O 8 2.0 12 85 1 -47
O 5 1.9 7 2 11 98
O 8 1.8 3 41 4 -37
O 7 1.8 4 41 3 37
O 13 2.8 3 51 1 68
O 5 2.0 14 90 3 -18
O 6 2.0 11 90 4 18
O 12 2.8 4 51 1 -68 | mb-log-gvrh-00590 | C2/m
Ta (2g) [O][Ta]([O])([O])([O])([O])[O]
Rb (2h) [O][Rb].[O].[O].[O].[O].[O].[O].[O]
O (2i) O=[Ta]
Rb (2i) [O][Rb].[O].[O].[O].[O].[O].[O].[O]
Ta (2i) [O][Ta]([O])([O])([O])([O])[O]
O (2i) [Ta]1O[Ta]O[Ta]O1.[Rb]
O (4j) [Ta]O[Ta]
O (4j) [Ta]O[Ta] | Rb Rb Rb Rb Ta Ta Ta Ta O O O O O O O O O O O O 6.49 6.49 8.27 86 86 82 | RbTaO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Rb(1)-O(2) bond lengths are 2.82 Å. Both Rb(1)-O(4) bond lengths are 2.84 Å. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. The Rb(2)-O(3) bond length is 2.76 Å. The Rb(2)-O(4) bond length is 2.89 Å. Both Rb(2)-O(2) bond lengths are 2.87 Å. There are two shorter (3.10 Å) and two longer (3.13 Å) Rb(2)-O(1) bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing TaO6 octahedra. Both Ta(1)-O(1) bond lengths are 1.91 Å. Both Ta(1)-O(2) bond lengths are 2.02 Å. Both Ta(1)-O(3) bond lengths are 2.07 Å. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Ta(2)-O(3) bond length is 2.38 Å. The Ta(2)-O(4) bond length is 1.81 Å. Both Ta(2)-O(1) bond lengths are 2.08 Å. Both Ta(2)-O(2) bond lengths are 2.00 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Rb(2), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(2), one Ta(1), and one Ta(2) atom. In the third O site, O(3) is bonded to one Rb(2), one Ta(2), and two equivalent Ta(1) atoms to form edge-sharing ORbTa3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one Ta(2) atom. |
Y Y Y Y Si Si Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo | data_Y2Si4Mo3
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 6.87
_cell_length_b 6.94
_cell_length_c 6.76
_cell_angle_alpha 90.0
_cell_angle_beta 108.88
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural Y2Si4Mo3
_chemical_formula_sum 'Y4 Si8 Mo6'
_cell_volume 304.98
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 4 0.19 0.67 0.56 1.0
Si Si1 4 0.09 0.04 0.37 1.0
Si Si2 4 0.5 0.13 0.13 1.0
Mo Mo3 4 0.25 0.16 0.75 1.0
Mo Mo4 2 0.5 0.0 0.5 1.0
| 6.8 6.9 6.9
90 90 108
Y
0.06 0.19 0.83
Y
0.56 0.19 0.67
Y
0.94 0.81 0.17
Y
0.44 0.81 0.33
Si
0.87 0.09 0.46
Si
0.37 0.50 0.63
Si
0.13 0.50 0.13
Si
0.63 0.91 0.96
Si
0.87 0.50 0.87
Si
0.63 0.50 0.37
Si
0.37 0.09 0.04
Si
0.13 0.91 0.54
Mo
0.75 0.25 0.16
Mo
0.75 0.75 0.66
Mo
0.25 0.75 0.84
Mo
0.25 0.25 0.34
Mo
0.00 0.50 0.50
Mo
0.50 0.50 0.00 | Mo6Si8Y4 | Y Y Y Y Si Si Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo 0 4 - o o 0 13 - - o 0 7 - - o 0 16 o o o 0 6 o o + 0 12 - o + 0 8 - o o 0 11 o - o 0 10 o o + 0 2 - - + 0 5 o o o 0 17 o o + 1 11 o - o 1 10 o o + 1 14 o - o 1 15 o o o 1 9 o o o 1 5 o o o 1 17 o o + 1 4 o o o 1 3 o - o 1 7 o - o 1 16 + o o 1 8 o o o 2 17 o o o 2 9 o o o 2 7 o o - 2 4 o + o 2 6 + o o 2 14 + o - 2 8 o o - 2 16 + o o 2 10 + + o 2 15 + + o 2 11 + o o 3 6 o o o 3 16 o o o 3 10 o + o 3 11 o o o 3 17 o o o 3 13 o o o 3 9 o o o 3 5 o o o 3 12 o + o 3 7 o o - 3 4 o + o 4 13 o - o 4 12 o o o 4 16 + o o 4 11 + - o 4 15 + o o 5 16 o o o 5 15 o o o 5 14 o o o 5 9 o o o 5 17 o o + 5 13 o o o 6 12 - o o 6 8 - o - 6 16 o o o 6 15 o o o 6 17 o o o 6 14 o o - 7 14 o o o 7 10 o + + 7 13 o o o 7 17 o o + 7 12 o + + 8 17 o o + 8 12 o o + 8 13 o o o 8 16 + o o 8 14 + o o 9 15 o o o 9 17 o o o 9 12 o o o 9 16 + o o 9 13 o o o 10 14 o - - 10 17 o o o 10 15 o o o 10 12 o o o 11 13 - o o 11 16 o o o 11 14 o o o 11 15 o + o 12 17 o o o 12 16 + o o 13 17 o o + 13 16 + o o 14 16 o o o 14 17 o o + 15 16 o o o 15 17 o o o | data_Y2Si4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76
_cell_length_b 6.87
_cell_length_c 6.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 108.88
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Si4Mo3
_chemical_formula_sum 'Y4 Si8 Mo6'
_cell_volume 304.98
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y8 1 0.06 0.19 0.83 1.0
Y Y9 1 0.56 0.19 0.67 1.0
Y Y10 1 0.94 0.81 0.17 1.0
Y Y11 1 0.44 0.81 0.33 1.0
Si Si0 1 0.87 0.09 0.46 1.0
Si Si1 1 0.37 0.5 0.63 1.0
Si Si2 1 0.13 0.5 0.13 1.0
Si Si3 1 0.63 0.91 0.96 1.0
Si Si4 1 0.87 0.5 0.87 1.0
Si Si5 1 0.63 0.5 0.37 1.0
Si Si6 1 0.37 0.09 0.04 1.0
Si Si7 1 0.13 0.91 0.54 1.0
Mo Mo12 1 0.75 0.25 0.16 1.0
Mo Mo13 1 0.75 0.75 0.66 1.0
Mo Mo14 1 0.25 0.75 0.84 1.0
Mo Mo15 1 0.25 0.25 0.34 1.0
Mo Mo16 1 0.0 0.5 0.5 1.0
Mo Mo17 1 0.5 0.5 0.0 1.0
| Y
Y 1 3.6
Y 2 5.4 1 114
Y 3 3.6 2 66 1 0
Si 2 2.8 3 70 1 159
Si 1 2.8 2 52 4 -13
Si 4 2.8 6 84 3 108
Si 6 3.6 4 88 2 111
Si 2 2.8 8 43 6 160
Si 6 2.5 3 25 4 127
Si 10 3.6 7 61 5 20
Si 4 2.8 6 81 7 92
Mo 10 2.5 5 44 11 -41
Mo 9 2.5 8 44 6 55
Mo 6 2.5 12 44 8 41
Mo 7 2.5 11 44 10 -55
Mo 6 2.7 12 46 7 -51
Mo 7 2.7 11 46 10 58 | mb-log-gvrh-00595 | P2_1/c
Mo (2d) [Mo]12[Si]345[Mo]6[Si]782[Mo]29%105[Si]5%111[Y]14[Y]43[Si]362[Y]28[Y]7%11[Si]6%102[Mo]5[Si]914[Mo]36
Y (4e) [Mo]12[Si]3[Y]4[Mo@]53[Si@@]36[Y]789%10[Si]1[Si@@]27[Mo]3[Si]%10[Mo]([Si]48)[Si@@]569
Si (4e) [Mo]12[Y@]34[Y]5[Mo]678[Mo]9%101[Si]1%1126[Mo]263[Y]491[Y]7%102[Si]58%116
Mo (4e) [Si][Mo]1234[Si][Mo]5[Si]1[Si]2[Y]1[Si]3[Si@@]451
Si (4e) [Y]12[Mo]345[Y]678[Mo@]93[Si]3%10%115[Si]5%121[Mo]123[Y]7%12([Mo]46%105)[Mo]89%111 | Y Y Y Y Si Si Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo 6.76 6.87 6.94 90 90 108 | Y2Mo3Si4 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/c space group. Y(1) is bonded in a 7-coordinate geometry to three equivalent Si(2) and four equivalent Si(1) atoms. There are a spread of Y(1)-Si(2) bond distances ranging from 2.82-2.91 Å. There are a spread of Y(1)-Si(1) bond distances ranging from 2.81-3.06 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to three equivalent Si(1) and three equivalent Si(2) atoms. There are a spread of Mo(1)-Si(1) bond distances ranging from 2.58-2.61 Å. There is one shorter (2.58 Å) and two longer (2.60 Å) Mo(1)-Si(2) bond lengths. In the second Mo site, Mo(2) is bonded to two equivalent Si(1) and four equivalent Si(2) atoms to form distorted corner-sharing MoSi6 octahedra. The corner-sharing octahedral tilt angles are 51°. Both Mo(2)-Si(1) bond lengths are 2.68 Å. There are two shorter (2.66 Å) and two longer (2.71 Å) Mo(2)-Si(2) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Y(1), one Mo(2), three equivalent Mo(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.52 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Y(1), two equivalent Mo(2), three equivalent Mo(1), and one Si(2) atom. The Si(2)-Si(2) bond length is 2.52 Å. |
Th Th Si Si Si Si Ni Ni | data_ThSi2Ni
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.15
_cell_length_b 16.35
_cell_length_c 4.12
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural ThSi2Ni
_chemical_formula_sum 'Th4 Si8 Ni4'
_cell_volume 279.47
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 4 0.0 0.39 0.25 1.0
Si Si1 4 0.0 0.04 0.25 1.0
Si Si2 4 0.0 0.25 0.75 1.0
Ni Ni3 4 0.0 0.18 0.25 1.0
| 4.1 4.2 8.4
104 90 90
Th
0.25 0.39 0.79
Th
0.75 0.61 0.21
Si
0.25 0.04 0.08
Si
0.75 0.96 0.92
Si
0.25 0.75 0.50
Si
0.75 0.25 0.50
Ni
0.25 0.18 0.36
Ni
0.75 0.82 0.64 | Ni2Si4Th2 | Th Th Si Si Si Si Ni Ni 0 5 - o o 0 5 o o o 0 7 - - o 0 7 - o o 0 7 o - o 0 7 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 6 o o o 0 4 o - o 0 4 o o o 0 2 o o + 0 2 o + + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 4 o o o 1 4 + o o 1 3 o - - 1 3 o o - 1 5 o o o 1 5 o + o 1 7 o o o 2 3 - - - 2 3 o - - 2 6 o o o 3 7 o o o 4 7 - o o 4 7 o o o 4 6 o o o 4 6 o + o 5 6 o o o 5 6 + o o 5 7 o - o 5 7 o o o | data_ThSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12
_cell_length_b 4.15
_cell_length_c 8.43
_cell_angle_alpha 104.25
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi2Ni
_chemical_formula_sum 'Th2 Si4 Ni2'
_cell_volume 139.73
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.25 0.39 0.79 1.0
Th Th1 1 0.75 0.61 0.21 1.0
Si Si2 1 0.25 0.04 0.08 1.0
Si Si3 1 0.75 0.96 0.92 1.0
Si Si4 1 0.25 0.75 0.5 1.0
Si Si5 1 0.75 0.25 0.5 1.0
Ni Ni6 1 0.25 0.18 0.36 1.0
Ni Ni7 1 0.75 0.82 0.64 1.0
| Th
Th 1 5.6
Si 2 3.1 1 79
Si 1 3.1 2 79 3 -180
Si 2 3.1 1 28 3 90
Si 5 2.9 1 62 2 0
Ni 3 2.3 6 31 5 -50
Ni 4 2.3 5 31 6 50 | mb-log-gvrh-00606 | Cmcm
Si (2c) [Ni]1[Th]2[Th@@]34[Si]562[Si]271([Th][Si]37([Th]2)[Th]46)[Th]5
Th (2c) [Si]1[Ni]2[Si]3[Si][Si]4[Ni]1[Si]1[Th]5634[Si]2[Ni]2[Si]6[Si][Si]5[Ni]1[Si]2
Ni (2c) [Th]12[Si]3[Th@]45[Si]672[Ni]283[Si]1[Th@@]16[Th]47([Si]52)[Si]81
Si (2c) [Th][Si]123([Th])[Ni][Th@]45[Ni]2[Th@]5([Ni]1)[Ni]34 | Th Th Si Si Si Si Ni Ni 4.12 4.15 8.43 104 90 90 | ThNiSi2 crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded in a 14-coordinate geometry to four equivalent Ni(1), four equivalent Si(2), and six equivalent Si(1) atoms. All Th(1)-Ni(1) bond lengths are 3.14 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Th(1)-Si(2) bond lengths. There are four shorter (3.14 Å) and two longer (3.21 Å) Th(1)-Si(1) bond lengths. Ni(1) is bonded in a 9-coordinate geometry to four equivalent Th(1), one Si(1), and four equivalent Si(2) atoms. The Ni(1)-Si(1) bond length is 2.29 Å. There are two shorter (2.36 Å) and two longer (2.37 Å) Ni(1)-Si(2) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Th(1), one Ni(1), and two equivalent Si(1) atoms. Both Si(1)-Si(1) bond lengths are 2.44 Å. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Th(1) and four equivalent Ni(1) atoms. |
Ca Ca Ca Ca Mg Mg Mg Mg Pb Pb Pb Pb | data_CaMgPb
_symmetry_space_group_name_H-M Pnma
_cell_length_a 7.97
_cell_length_b 4.77
_cell_length_c 8.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural CaMgPb
_chemical_formula_sum 'Ca4 Mg4 Pb4'
_cell_volume 339.79
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 4 0.02 0.25 0.82 1.0
Mg Mg1 4 0.14 0.25 0.44 1.0
Pb Pb2 4 0.24 0.75 0.62 1.0
| 8.0 4.8 8.9
90 90 90
Ca
0.98 0.75 0.18
Ca
0.48 0.75 0.32
Ca
0.52 0.25 0.68
Ca
0.02 0.25 0.82
Mg
0.64 0.25 0.06
Mg
0.14 0.25 0.44
Mg
0.86 0.75 0.56
Mg
0.36 0.75 0.94
Pb
0.26 0.25 0.12
Pb
0.76 0.25 0.38
Pb
0.24 0.75 0.62
Pb
0.74 0.75 0.88 | Ca4Mg4Pb4 | Ca Ca Ca Ca Mg Mg Mg Mg Pb Pb Pb Pb 0 4 o o o 0 4 o + o 0 9 o o o 0 9 o + o 0 11 o o - 0 6 o o o 0 8 + o o 0 8 + + o 0 3 + o - 0 3 + + - 0 5 + o o 0 5 + + o 0 7 + o - 1 8 o o o 1 8 o + o 1 5 o o o 1 5 o + o 1 7 o o - 1 10 o o o 1 4 o o o 1 4 o + o 1 9 o o o 1 9 o + o 1 2 o o o 1 2 o + o 1 6 o o o 2 10 o - o 2 10 o o o 2 7 o - o 2 7 o o o 2 5 o o o 2 6 o - o 2 6 o o o 2 11 o - o 2 11 o o o 2 9 o o o 2 4 o o + 3 6 - - o 3 6 - o o 3 11 - - o 3 11 - o o 3 4 - o + 3 10 o - o 3 10 o o o 3 7 o - o 3 7 o o o 3 5 o o o 3 8 o o + 4 7 o - - 4 7 o o - 4 8 o o o 4 11 o - - 4 11 o o - 4 9 o o o 5 6 - - o 5 6 - o o 5 9 - o o 5 10 o - o 5 10 o o o 5 8 o o o 6 9 o o o 6 9 o + o 6 11 o o o 6 10 + o o 7 8 o o + 7 8 o + + 7 10 o o o 7 11 o o o | data_CaMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97
_cell_length_b 4.77
_cell_length_c 8.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgPb
_chemical_formula_sum 'Ca4 Mg4 Pb4'
_cell_volume 339.79
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.98 0.75 0.18 1.0
Ca Ca1 1 0.48 0.75 0.32 1.0
Ca Ca2 1 0.52 0.25 0.68 1.0
Ca Ca3 1 0.02 0.25 0.82 1.0
Mg Mg4 1 0.64 0.25 0.06 1.0
Mg Mg5 1 0.14 0.25 0.44 1.0
Mg Mg6 1 0.86 0.75 0.56 1.0
Mg Mg7 1 0.36 0.75 0.94 1.0
Pb Pb8 1 0.26 0.25 0.12 1.0
Pb Pb9 1 0.76 0.25 0.38 1.0
Pb Pb10 1 0.24 0.75 0.62 1.0
Pb Pb11 1 0.74 0.75 0.88 1.0
| Ca
Ca 1 4.2
Ca 2 4.1 1 99
Ca 3 4.2 2 99 1 180
Mg 2 3.5 1 58 3 -91
Mg 4 3.5 3 57 2 36
Mg 1 3.5 2 57 3 -36
Mg 3 3.5 4 58 7 44
Pb 6 3.0 5 31 2 111
Pb 7 3.0 5 27 3 48
Pb 6 3.0 8 27 2 -48
Pb 7 3.0 8 31 3 -111 | mb-log-gvrh-00611 | Pnma
Pb (4c) [Ca][Mg][Pb]1([Mg][Ca])[Mg][Ca][Mg]1.[Ca].[Ca]
Ca (4c) [Ca][Pb]1[Mg][Pb]2[Mg][Pb]3[Mg][Pb@@]4([Mg]1)[Ca][Pb@]([Mg]2)([Ca]4)[Mg]3
Mg (4c) [Mg]1[Pb@]23[Ca][Pb@]41[Mg][Pb@@]1([Mg]2)[Ca][Pb@@]([Ca]3)([Ca]4)[Ca]1.[Ca] | Ca Ca Ca Ca Mg Mg Mg Mg Pb Pb Pb Pb 7.97 4.77 8.95 90 90 90 | CaMgPb crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 5-coordinate geometry to five equivalent Pb(1) atoms. There are a spread of Ca(1)-Pb(1) bond distances ranging from 3.30-3.46 Å. Mg(1) is bonded to four equivalent Pb(1) atoms to form a mixture of distorted edge and corner-sharing MgPb4 tetrahedra. There are a spread of Mg(1)-Pb(1) bond distances ranging from 2.99-3.08 Å. Pb(1) is bonded in a 9-coordinate geometry to five equivalent Ca(1) and four equivalent Mg(1) atoms. |
Li Li Si Si Si Si Rh Rh Rh Rh | data_Li(SiRh)2
_symmetry_space_group_name_H-M P4/mbm
_cell_length_a 7.04
_cell_length_b 7.04
_cell_length_c 2.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 127
_chemical_formula_structural Li(SiRh)2
_chemical_formula_sum 'Li2 Si4 Rh4'
_cell_volume 137.48
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x+1/2, -y+1/2, -z'
10 '-x+1/2, y+1/2, z'
11 '-y+1/2, -x+1/2, -z'
12 'y+1/2, x+1/2, z'
13 '-x+1/2, y+1/2, -z'
14 'x+1/2, -y+1/2, z'
15 'y+1/2, x+1/2, -z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 2 0.0 0.0 0.0 1.0
Si Si1 4 0.15 0.35 0.0 1.0
Rh Rh2 4 0.15 0.65 0.5 1.0
| 7.0 7.0 2.8
90 90 90
Li
0.00 0.00 0.00
Li
0.50 0.50 0.00
Si
0.65 0.15 0.00
Si
0.15 0.35 0.00
Si
0.85 0.65 0.00
Si
0.35 0.85 0.00
Rh
0.35 0.15 0.50
Rh
0.85 0.35 0.50
Rh
0.15 0.65 0.50
Rh
0.65 0.85 0.50 | Li2Rh4Si4 | Li Li Si Si Si Si Rh Rh Rh Rh 0 9 - - - 0 9 - - o 0 4 - - o 0 7 - o - 0 7 - o o 0 2 - o o 0 8 o - - 0 8 o - o 0 5 o - o 0 6 o o - 0 6 o o o 0 0 o o + 0 3 o o o 1 6 o o - 1 6 o o o 1 3 o o o 1 8 o o - 1 8 o o o 1 5 o o o 1 7 o o - 1 7 o o o 1 2 o o o 1 9 o o - 1 9 o o o 1 1 o o + 1 4 o o o 2 5 o - o 2 6 o o - 2 6 o o o 2 9 o - - 2 9 o - o 2 7 o o - 2 7 o o o 2 2 o o + 3 7 - o - 3 7 - o o 3 4 - o o 3 6 o o - 3 6 o o o 3 8 o o - 3 8 o o o 3 3 o o + 4 7 o o - 4 7 o o o 4 9 o o - 4 9 o o o 4 8 + o - 4 8 + o o 4 4 o o + 5 8 o o - 5 8 o o o 5 6 o + - 5 6 o + o 5 9 o o - 5 9 o o o 5 5 o o + 6 9 o - o 6 6 o o + 7 7 o o + 7 8 + o o 8 8 o o + 9 9 o o + | data_Li(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04
_cell_length_b 7.04
_cell_length_c 2.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(SiRh)2
_chemical_formula_sum 'Li2 Si4 Rh4'
_cell_volume 137.48
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.0 0.0 0.0 1.0
Li Li1 1 0.5 0.5 0.0 1.0
Si Si2 1 0.65 0.15 0.0 1.0
Si Si3 1 0.15 0.35 0.0 1.0
Si Si4 1 0.85 0.65 0.0 1.0
Si Si5 1 0.35 0.85 0.0 1.0
Rh Rh6 1 0.35 0.15 0.5 1.0
Rh Rh7 1 0.85 0.35 0.5 1.0
Rh Rh8 1 0.15 0.65 0.5 1.0
Rh Rh9 1 0.65 0.85 0.5 1.0
| Li
Li 1 5.0
Si 2 2.7 1 67
Si 1 2.7 2 23 3 180
Si 2 2.7 3 90 4 -180
Si 2 2.7 4 90 5 180
Rh 4 2.5 3 40 2 -119
Rh 3 2.5 5 40 2 -119
Rh 6 2.5 4 40 2 -119
Rh 5 2.5 6 40 2 -119 | mb-log-gvrh-00633 | P4/mbm
Li (2a) [Li][Si]123[Rh]4[Rh]1[Si@@]14[Rh]4[Rh]1[Si@@]14[Rh@@]4([Si@@]5([Rh]2[Rh]35)[Rh@]14[Li])[Li]
Si (4g) [Li][Rh]123[Si]4[Rh]53([Si]3672[Rh@]21[Si]([Rh@]562)[Rh]7[Rh]43)[Li]
Rh (4h) [Li][Si]1[Rh]2[Si][Rh]341([Si]2[Li])[Si][Rh]([Si]3[Li])[Si]4[Li] | Li Li Si Si Si Si Rh Rh Rh Rh 7.04 7.04 2.77 90 90 90 | Li(RhSi)2 crystallizes in the tetragonal P4/mbm space group. Li(1) is bonded in a 14-coordinate geometry to two equivalent Li(1), eight equivalent Rh(1), and four equivalent Si(1) atoms. Both Li(1)-Li(1) bond lengths are 2.77 Å. All Li(1)-Rh(1) bond lengths are 3.02 Å. All Li(1)-Si(1) bond lengths are 2.68 Å. Rh(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and six equivalent Si(1) atoms. There are two shorter (2.43 Å) and four longer (2.53 Å) Rh(1)-Si(1) bond lengths. Si(1) is bonded in a 8-coordinate geometry to two equivalent Li(1) and six equivalent Rh(1) atoms. |
In P S S S S | data_InPS4
_symmetry_space_group_name_H-M I-4
_cell_length_a 5.77
_cell_length_b 5.77
_cell_length_c 9.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 82
_chemical_formula_structural InPS4
_chemical_formula_sum 'In2 P2 S8'
_cell_volume 308.79
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x+1/2, y+1/2, z+1/2'
6 'y+1/2, -x+1/2, -z+1/2'
7 '-x+1/2, -y+1/2, z+1/2'
8 '-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 2 0.0 0.0 0.0 1.0
P P1 2 0.0 0.5 0.25 1.0
S S2 8 0.19 0.27 0.37 1.0
| 5.8 5.8 6.2
117 117 89
In
0.00 0.00 0.00
P
0.75 0.25 0.50
S
0.44 0.36 0.26
S
0.83 0.90 0.26
S
0.10 0.56 0.74
S
0.64 0.17 0.74 | InPS4 | In P S S S S 0 3 - - o 0 5 - o - 0 4 o - - 0 2 o o o 1 5 o o o 1 2 o o o 1 3 o - o 1 4 + o o | data_InPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77
_cell_length_b 5.77
_cell_length_c 6.18
_cell_angle_alpha 117.86
_cell_angle_beta 117.86
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPS4
_chemical_formula_sum 'In1 P1 S4'
_cell_volume 154.4
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In5 1 0.0 0.0 0.0 1.0
P P0 1 0.75 0.25 0.5 1.0
S S1 1 0.44 0.36 0.26 1.0
S S2 1 0.83 0.9 0.26 1.0
S S3 1 0.1 0.56 0.74 1.0
S S4 1 0.64 0.17 0.74 1.0
| In
P 1 3.7
S 2 2.1 1 41
S 3 3.8 2 102 1 -164
S 1 3.9 3 73 2 92
S 2 2.1 3 106 5 19 | mb-log-gvrh-00636 | I-4
In (1a) [S][In]([S])[S].[S]
P (1c) [S][P]([S])([S])[S]
S (4g) [P]S[In] | In P S S S S 5.77 5.77 6.18 117 117 90 | InPS4 crystallizes in the tetragonal I-4 space group. In(1) is bonded to four equivalent S(1) atoms to form InS4 tetrahedra that share corners with four equivalent P(1)S4 tetrahedra. All In(1)-S(1) bond lengths are 2.53 Å. P(1) is bonded to four equivalent S(1) atoms to form PS4 tetrahedra that share corners with four equivalent In(1)S4 tetrahedra. All P(1)-S(1) bond lengths are 2.05 Å. S(1) is bonded in a water-like geometry to one In(1) and one P(1) atom. |
Co Co Pt Pt | data_CoPt
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.7
_cell_length_b 2.7
_cell_length_c 3.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural CoPt
_chemical_formula_sum 'Co1 Pt1'
_cell_volume 27.13
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.0 0.0 0.0 1.0
Pt Pt1 1 0.5 0.5 0.5 1.0
| 3.7 3.8 3.8
90 90 90
Co
0.00 0.00 0.00
Co
0.00 0.50 0.50
Pt
0.50 0.00 0.50
Pt
0.50 0.50 0.00 | Co2Pt2 | Co Pt 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o | data_CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73
_cell_length_b 3.82
_cell_length_c 3.82
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPt
_chemical_formula_sum 'Co2 Pt2'
_cell_volume 54.27
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.0 0.0 0.0 1.0
Co Co1 1 0.0 0.5 0.5 1.0
Pt Pt2 1 0.5 0.0 0.5 1.0
Pt Pt3 1 0.5 0.5 0.0 1.0
| Co
Co 1 2.7
Pt 1 2.7 2 60
Pt 1 2.7 2 60 3 -72 | mb-log-gvrh-00638 | P4/mmm
Co (2a) [Co@]123[Pt@]45[Pt]673[Co@@]38[Pt@@]91[Pt]1%102[Co@]24[Pt]4%115[Co]5%1261[Pt]139[Pt]%1025[Co@]%111[Pt]784%12
Pt (2d) [Co]1234[Co]567[Pt@@]83[Co]39%10[Pt@@]%112[Co@@]21[Co@]16[Pt@]67[Co]78%10[Pt]8453[Co]39%11[Pt@]21[Co]6783 | Co Co Pt Pt 3.73 3.82 3.82 90 90 90 | CoPt is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. Co(1) is bonded to four equivalent Co(1) and eight equivalent Pt(1) atoms to form distorted CoCo4Pt8 cuboctahedra that share corners with twelve equivalent Co(1)Co4Pt8 cuboctahedra, edges with eight equivalent Co(1)Co4Pt8 cuboctahedra, edges with sixteen equivalent Pt(1)Co8Pt4 cuboctahedra, faces with eight equivalent Pt(1)Co8Pt4 cuboctahedra, and faces with ten equivalent Co(1)Co4Pt8 cuboctahedra. All Co(1)-Co(1) bond lengths are 2.70 Å. All Co(1)-Pt(1) bond lengths are 2.67 Å. Pt(1) is bonded to eight equivalent Co(1) and four equivalent Pt(1) atoms to form distorted PtCo8Pt4 cuboctahedra that share corners with twelve equivalent Pt(1)Co8Pt4 cuboctahedra, edges with eight equivalent Pt(1)Co8Pt4 cuboctahedra, edges with sixteen equivalent Co(1)Co4Pt8 cuboctahedra, faces with eight equivalent Co(1)Co4Pt8 cuboctahedra, and faces with ten equivalent Pt(1)Co8Pt4 cuboctahedra. All Pt(1)-Pt(1) bond lengths are 2.70 Å. |
Eu P P Rh Rh | data_Eu(PRh)2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.05
_cell_length_b 4.05
_cell_length_c 9.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Eu(PRh)2
_chemical_formula_sum 'Eu2 P4 Rh4'
_cell_volume 163.44
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 2 0.0 0.0 0.0 1.0
P P1 4 0.0 0.0 0.38 1.0
Rh Rh2 4 0.0 0.5 0.25 1.0
| 4.0 4.0 5.7
110 110 90
Eu
0.00 0.00 0.00
P
0.62 0.62 0.23
P
0.38 0.38 0.77
Rh
0.25 0.75 0.50
Rh
0.75 0.25 0.50 | EuP2Rh2 | Eu P P Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o | data_Eu(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05
_cell_length_b 4.05
_cell_length_c 5.75
_cell_angle_alpha 110.61
_cell_angle_beta 110.61
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(PRh)2
_chemical_formula_sum 'Eu1 P2 Rh2'
_cell_volume 81.72
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu4 1 0.0 0.0 0.0 1.0
P P0 1 0.62 0.62 0.23 1.0
P P1 1 0.38 0.38 0.77 1.0
Rh Rh2 1 0.25 0.75 0.5 1.0
Rh Rh3 1 0.75 0.25 0.5 1.0
| Eu
P 1 3.1
P 1 3.8 2 68
Rh 3 2.4 2 36 1 -90
Rh 2 2.4 3 36 4 180 | mb-log-gvrh-00644 | I4/mmm
Eu (1a) P12[Rh@]34[Rh@@]52[P@]26[Eu@]78[P@@]91[Rh@@]1%10[Rh@]%119[P@@]97P3[Rh@@]34[Rh@]52[P@]83P2[Rh@@]%10(P61)[Rh@@]%1192
Rh (2d) [Rh]123[Eu]456P783[Eu]394P4%106[Rh]6%115P5%122[Eu]2%131[Eu]165P5%13([Rh]732[Rh]84%11%125)[Rh]9%101
P (2e) [Rh]1[Rh][Rh][Rh]1.[Eu]P(P([Eu])[Eu])[Eu] | Eu P P Rh Rh 4.05 4.05 5.75 110 110 90 | Eu(RhP)2 crystallizes in the tetragonal I4/mmm space group. Eu(1) is bonded in a 16-coordinate geometry to eight equivalent Rh(1) and eight equivalent P(1) atoms. All Eu(1)-Rh(1) bond lengths are 3.21 Å. All Eu(1)-P(1) bond lengths are 3.10 Å. Rh(1) is bonded in a 4-coordinate geometry to four equivalent Eu(1) and four equivalent P(1) atoms. All Rh(1)-P(1) bond lengths are 2.40 Å. P(1) is bonded in a 9-coordinate geometry to four equivalent Eu(1), four equivalent Rh(1), and one P(1) atom. The P(1)-P(1) bond length is 2.39 Å. |
Ce Ce Re Re Si Si C | data_Ce2Re2Si2C
_symmetry_space_group_name_H-M C2/m
_cell_length_a 11.05
_cell_length_b 4.11
_cell_length_c 7.01
_cell_angle_alpha 90.0
_cell_angle_beta 128.17
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Ce2Re2Si2C
_chemical_formula_sum 'Ce4 Re4 Si4 C2'
_cell_volume 250.27
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 4 0.07 0.5 0.3 1.0
Si Si1 4 0.14 0.0 0.69 1.0
Re Re2 4 0.21 0.0 0.09 1.0
C C3 2 0.0 0.0 0.0 1.0
| 4.1 5.9 6.0
72 69 69
Ce
0.43 0.84 0.30
Ce
0.57 0.16 0.70
Re
0.79 0.32 0.09
Re
0.21 0.68 0.91
Si
0.86 0.60 0.69
Si
0.14 0.40 0.31
C
0.00 0.00 0.00 | CCe2Re2Si2 | Ce Ce Re Re Si Si C 0 5 o o o 0 5 o + o 0 5 + o o 0 3 o o - 0 3 o o o 0 3 + o - 0 4 - o o 0 4 o o o 0 6 o + o 0 6 + + o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 o + - 1 3 o - o 1 3 o o o 1 3 + - o 1 6 o o + 1 6 + o + 1 5 o o o 1 5 + o o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o o 1 2 o o + 2 6 + o o 2 4 o o - 2 5 + o o 2 5 o o o 3 5 o o + 3 6 o + + 3 4 o o o 3 4 - o o 4 5 + o o | data_Ce2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11
_cell_length_b 5.89
_cell_length_c 6.0
_cell_angle_alpha 72.25
_cell_angle_beta 70.0
_cell_angle_gamma 69.6
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Re2Si2C
_chemical_formula_sum 'Ce2 Re2 Si2 C1'
_cell_volume 125.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.43 0.84 0.3 1.0
Ce Ce1 1 0.57 0.16 0.7 1.0
Re Re2 1 0.79 0.32 0.09 1.0
Re Re3 1 0.21 0.68 0.91 1.0
Si Si4 1 0.86 0.6 0.69 1.0
Si Si5 1 0.14 0.4 0.31 1.0
C C6 1 0.0 0.0 0.0 1.0
| Ce
Ce 1 4.0
Re 1 3.3 2 54
Re 2 3.3 1 54 3 -180
Si 4 2.5 1 62 2 70
Si 3 2.5 2 62 1 -70
C 6 3.7 3 92 2 -120 | mb-log-gvrh-00645 | C2/m
C (1a) [Ce]C1([Ce])[Re]2[Ce][Re]1[Ce]2
Ce (2i) [C][Ce]12([C])([Si])[Si]3[Si][Re][Si]1[Si]2[Re]3
Re (2i) [C][Re]([Si])([Si])[Si]
Si (2i) [Ce][Si]1234[Ce][Si]563[Ce@@]37[Re]1[Re]143[Re@@]32[Ce]5[Ce]6713 | Ce Ce Re Re Si Si C 4.11 5.89 6.0 72 70 69 | Ce2Re2Si2C crystallizes in the monoclinic C2/m space group. Ce(1) is bonded in a 2-coordinate geometry to five equivalent Si(1) and two equivalent C(1) atoms. There are a spread of Ce(1)-Si(1) bond distances ranging from 3.11-3.16 Å. Both Ce(1)-C(1) bond lengths are 2.69 Å. Re(1) is bonded in a single-bond geometry to three equivalent Si(1) and one C(1) atom. There is one shorter (2.40 Å) and two longer (2.49 Å) Re(1)-Si(1) bond lengths. The Re(1)-C(1) bond length is 1.99 Å. Si(1) is bonded in a 9-coordinate geometry to five equivalent Ce(1), three equivalent Re(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.55 Å. C(1) is bonded to four equivalent Ce(1) and two equivalent Re(1) atoms to form edge-sharing CCe4Re2 octahedra. |
Mn S S | data_MnS2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 3.35
_cell_length_b 3.35
_cell_length_c 22.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural MnS2
_chemical_formula_sum 'Mn3 S6'
_cell_volume 214.26
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 3 0.0 0.0 0.0 1.0
S S1 6 0.0 0.0 0.39 1.0
| 7.6 7.6 7.6
25 25 25
Mn
0.00 0.00 0.00
S
0.61 0.61 0.61
S
0.39 0.39 0.39 | MnS2 | Mn S S 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - | data_MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59
_cell_length_b 7.59
_cell_length_c 7.59
_cell_angle_alpha 25.51
_cell_angle_beta 25.51
_cell_angle_gamma 25.51
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS2
_chemical_formula_sum 'Mn1 S2'
_cell_volume 71.42
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.0 0.0 0.0 1.0
S S1 1 0.61 0.61 0.61 1.0
S S2 1 0.39 0.39 0.39 1.0
| Mn
S 1 13.4
S 2 4.7 1 0 | mb-log-gvrh-00647 | R-3m
Mn (1a) [S][Mn]([S])([S])([S])([S])[S]
S (2c) [Mn][S]([Mn])[Mn] | Mn S S 7.59 7.59 7.59 25 25 25 | MnS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three MnS2 sheets oriented in the (np.int64(0), np.int64(0), np.int64(1)) direction. Mn(1) is bonded to six equivalent S(1) atoms to form edge-sharing MnS6 octahedra. All Mn(1)-S(1) bond lengths are 2.30 Å. S(1) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. |
Ni Ni Sb Sb Sb Sb | data_NiSb2
_symmetry_space_group_name_H-M Pnnm
_cell_length_a 5.35
_cell_length_b 6.31
_cell_length_c 3.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 58
_chemical_formula_structural NiSb2
_chemical_formula_sum 'Ni2 Sb4'
_cell_volume 128.49
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 2 0.0 0.0 0.0 1.0
Sb Sb1 4 0.22 0.36 0.0 1.0
| 3.8 5.4 6.3
90 90 90
Ni
0.51 0.50 0.50
Ni
0.01 0.00 0.00
Sb
0.51 0.72 0.14
Sb
0.51 0.28 0.86
Sb
0.01 0.78 0.64
Sb
0.01 0.22 0.36 | Ni2Sb4 | Ni Ni Sb Sb Sb Sb 0 5 o o o 0 5 + o o 0 3 o o o 0 2 o o o 0 4 o o o 0 4 + o o 1 4 o - - 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 5 o o o 2 3 o o - 4 5 o + o | data_NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.8
_cell_length_b 5.35
_cell_length_c 6.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSb2
_chemical_formula_sum 'Ni2 Sb4'
_cell_volume 128.49
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.51 0.5 0.5 1.0
Ni Ni1 1 0.01 0.0 0.0 1.0
Sb Sb2 1 0.51 0.72 0.14 1.0
Sb Sb3 1 0.51 0.28 0.86 1.0
Sb Sb4 1 0.01 0.78 0.64 1.0
Sb Sb5 1 0.01 0.22 0.36 1.0
| Ni
Ni 1 4.6
Sb 1 2.6 2 69
Sb 1 2.6 3 180 2 -64
Sb 1 2.6 4 88 3 43
Sb 2 2.6 1 28 5 -43 | mb-log-gvrh-00669 | Pnnm
Ni (2a) [Sb][Ni]([Sb])([Sb])([Sb])([Sb])[Sb]
Sb (4g) [Ni][Sb]([Ni])[Ni].[Sb] | Ni Ni Sb Sb Sb Sb 3.8 5.35 6.31 90 90 90 | NiSb2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. Ni(1) is bonded to six equivalent Sb(1) atoms to form a mixture of edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.56 Å) and four longer (2.58 Å) Ni(1)-Sb(1) bond lengths. Sb(1) is bonded in a 4-coordinate geometry to three equivalent Ni(1) and one Sb(1) atom. The Sb(1)-Sb(1) bond length is 2.94 Å. |
Nd Nd Ni Ni Ni Ni Ni Ni Ni Ni B B | data_NdNi4B
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 5.05
_cell_length_b 5.05
_cell_length_c 6.98
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 191
_chemical_formula_structural NdNi4B
_chemical_formula_sum 'Nd2 Ni8 B2'
_cell_volume 154.39
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z'
4 '-x+y, -x, -z'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z'
8 'x, y, -z'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z'
12 '-y, x-y, -z'
13 '-y, -x, -z'
14 'y, x, z'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z'
18 'x-y, -y, z'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z'
22 '-x, -x+y, z'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.0 0.0 0.0 1.0
Nd Nd1 1 0.0 0.0 0.5 1.0
Ni Ni2 6 0.0 0.5 0.29 1.0
Ni Ni3 2 0.33 0.67 0.0 1.0
B B4 2 0.33 0.67 0.5 1.0
| 5.1 5.1 7.0
90 90 120
Nd
0.00 0.00 0.50
Nd
0.00 0.00 0.00
Ni
0.33 0.67 0.00
Ni
0.67 0.33 0.00
Ni
0.50 0.00 0.29
Ni
0.50 0.50 0.29
Ni
0.00 0.50 0.29
Ni
0.50 0.00 0.71
Ni
0.50 0.50 0.71
Ni
0.00 0.50 0.71
B
0.67 0.33 0.50
B
0.33 0.67 0.50 | B2Nd2Ni8 | Nd Nd Ni Ni Ni Ni Ni Ni Ni Ni B B 0 5 - - o 0 5 o o o 0 11 - - o 0 11 o - o 0 11 o o o 0 8 - - o 0 8 o o o 0 6 o o o 0 6 o - o 0 4 - o o 0 4 o o o 0 9 o o o 0 9 o - o 0 10 - o o 0 10 - - o 0 10 o o o 0 7 - o o 0 7 o o o 0 1 o o + 0 1 o o o 1 8 - - - 1 8 o o - 1 5 - - o 1 5 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 9 o o - 1 9 o - - 1 7 - o - 1 7 o o - 1 6 o o o 1 6 o - o 1 4 - o o 1 4 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 9 o o - 2 6 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 8 o o - 2 5 o o o 2 7 o + - 2 4 o + o 3 8 o o - 3 5 o o o 3 7 o o - 3 4 o o o 3 9 + o - 3 6 + o o 4 6 o - o 4 6 + o o 4 5 o o o 4 5 o - o 4 11 o - o 4 10 o o o 5 11 o o o 5 6 o o o 5 6 + o o 5 10 o o o 6 10 - o o 6 11 o o o 7 9 o - o 7 9 + o o 7 8 o o o 7 8 o - o 7 11 o - o 7 10 o o o 8 11 o o o 8 9 o o o 8 9 + o o 8 10 o o o 9 10 - o o 9 11 o o o | data_NdNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05
_cell_length_b 5.05
_cell_length_c 6.98
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNi4B
_chemical_formula_sum 'Nd2 Ni8 B2'
_cell_volume 154.39
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd10 1 0.0 0.0 0.5 1.0
Nd Nd11 1 0.0 0.0 0.0 1.0
Ni Ni2 1 0.33 0.67 0.0 1.0
Ni Ni3 1 0.67 0.33 0.0 1.0
Ni Ni4 1 0.5 0.0 0.29 1.0
Ni Ni5 1 0.5 0.5 0.29 1.0
Ni Ni6 1 0.0 0.5 0.29 1.0
Ni Ni7 1 0.5 0.0 0.71 1.0
Ni Ni8 1 0.5 0.5 0.71 1.0
Ni Ni9 1 0.0 0.5 0.71 1.0
B B0 1 0.67 0.33 0.5 1.0
B B1 1 0.33 0.67 0.5 1.0
| Nd
Nd 1 3.5
Ni 2 2.9 1 90
Ni 2 2.9 3 60 1 -90
Ni 4 2.5 1 36 2 -121
Ni 3 2.5 4 55 5 32
Ni 3 2.5 6 60 1 36
Ni 5 2.9 1 60 6 106
Ni 8 2.5 6 49 1 -90
Ni 9 2.5 7 49 1 -90
B 6 2.1 9 45 8 -30
B 10 2.1 7 45 6 30 | mb-log-gvrh-00673 | P6/mmm
Nd (1a) [Nd]123[Ni]4567[Ni]89%10[Ni]%11%12%135[Ni]5%14%153[Ni]3%16%17[Ni]%18%19%202[Ni]2%21%22%23[Ni]%24%251([Ni]1%266[Ni]64%11[Ni]4%12%14[Ni]%115%20[Ni]5%18%22[Ni]%21%251[Nd]%2664%115)[Ni]178[Ni]42%24[Ni]3%19%23[Nd]%10%1714[Ni]9%13%15%16
Nd (1b) [Nd]12[Ni]3456[B@@]78[Ni]9%10%115[B@]53[Ni]3%12%134[Ni]4%14%151[Ni]1%16%172[B@@]24[Ni]4%18%19%15[B@@]3%14[Ni]%105%12%18[Nd]35%13%19[Ni]%10%1267[Ni]67%163[B@@]31[Ni]1%1724[Nd]%11[Ni]289%10[B@]%126[Ni]57312
Ni (2c) [Ni]123[Ni]4567[Nd]89%102[Ni]2%11%121[Nd]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Nd]%14%1531[Ni]%1342
B (2d) [Ni]12[Ni]3[Ni@@]45[Ni@@]62[Ni@@]21[Ni@@]34[B@]562
Ni (6i) [Ni]12B3[Ni@@]41[Ni@]12[Ni]2534[Ni@]31[Ni@@]15B2[Ni]31 | Nd Nd Ni Ni Ni Ni Ni Ni Ni Ni B B 5.05 5.05 6.98 90 90 120 | Nd(Ni2B)3 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. All Nd(1)-Ni(2) bond lengths are 2.89 Å. All Nd(1)-Ni(1) bond lengths are 3.24 Å. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to twelve equivalent Ni(1) and six equivalent B(1) atoms. All Nd(2)-Ni(1) bond lengths are 2.92 Å. All Nd(2)-B(1) bond lengths are 2.89 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 16-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), four equivalent Ni(1), four equivalent Ni(2), and four equivalent B(1) atoms. All Ni(1)-Ni(1) bond lengths are 2.52 Å. All Ni(1)-Ni(2) bond lengths are 2.49 Å. All Ni(1)-B(1) bond lengths are 2.06 Å. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to one Nd(1), two equivalent Ni(2), and four equivalent Ni(1) atoms. Both Ni(2)-Ni(2) bond lengths are 0.05 Å. B(1) is bonded in a 2-coordinate geometry to one Nd(2), four equivalent Ni(1), and two equivalent B(1) atoms. Both B(1)-B(1) bond lengths are 0.05 Å. |
V V V V P P C C | data_V2PC
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.07
_cell_length_b 3.07
_cell_length_c 10.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural V2PC
_chemical_formula_sum 'V4 P2 C2'
_cell_volume 89.18
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 4 0.33 0.67 0.4 1.0
P P1 2 0.33 0.67 0.75 1.0
C C2 2 0.0 0.0 0.0 1.0
| 3.1 3.1 10.9
90 90 120
V
0.33 0.67 0.40
V
0.67 0.33 0.90
V
0.67 0.33 0.60
V
0.33 0.67 0.10
P
0.33 0.67 0.75
P
0.67 0.33 0.25
C
0.00 0.00 0.00
C
0.00 0.00 0.50 | C2P2V4 | V V V V P P C C 0 5 - o o 0 5 o o o 0 5 o + o 0 7 o + o 0 7 o o o 0 7 + + o 1 6 o o + 1 6 + o + 1 6 + + + 1 4 o o o 1 4 o - o 1 4 + o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o o o 3 5 o + o 3 6 o + o 3 6 o o o 3 6 + + o | data_V2PC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07
_cell_length_b 3.07
_cell_length_c 10.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2PC
_chemical_formula_sum 'V4 P2 C2'
_cell_volume 89.18
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V4 1 0.33 0.67 0.4 1.0
V V5 1 0.67 0.33 0.9 1.0
V V6 1 0.67 0.33 0.6 1.0
V V7 1 0.33 0.67 0.1 1.0
P P2 1 0.33 0.67 0.75 1.0
P P3 1 0.67 0.33 0.25 1.0
C C0 1 0.0 0.0 0.0 1.0
C C1 1 0.0 0.0 0.5 1.0
| V
V 1 5.7
V 1 2.8 2 22
V 1 3.3 3 140 2 180
P 2 2.4 3 47 1 0
P 1 2.4 4 47 3 0
C 4 2.1 6 92 1 -132
C 1 2.1 3 48 5 -90 | mb-log-gvrh-00674 | P6_3/mmc
C (2a) [V]1[V]2[V]3C42[V]1[V]4[V]3
P (2d) [V]12[V@]34[V@@]51P164[V@@]42[V@@]31[V@@]564
V (4f) [C][V]([P])([P])([P])([C])[C] | V V V V P P C C 3.07 3.07 10.9 90 90 120 | V6C(P)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two P clusters and two V6C sheets oriented in the (np.int64(0), np.int64(0), np.int64(1)) direction. In each P cluster, P(1) is bonded in a 2-coordinate geometry to two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 0.03 Å. In each V6C sheet, V(1) is bonded in a 3-coordinate geometry to two equivalent V(1) and one C(1) atom. Both V(1)-V(1) bond lengths are 0.03 Å. The V(1)-C(1) bond length is 2.07 Å. C(1) is bonded in an octahedral geometry to six equivalent V(1) atoms. |
Zr Zr Ge Ge O O O O O O O O | data_ZrGeO4
_symmetry_space_group_name_H-M I4_1/a
_cell_length_a 4.93
_cell_length_b 4.93
_cell_length_c 10.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 88
_chemical_formula_structural ZrGeO4
_chemical_formula_sum 'Zr4 Ge4 O16'
_cell_volume 260.45
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x+1/2, z+1/4'
3 '-x+1/2, -y+1/2, z+1/2'
4 'y+1/2, -x, z+3/4'
5 '-x, -y+1/2, -z+1/4'
6 'y, -x, -z'
7 'x+1/2, y, -z+3/4'
8 '-y+1/2, x+1/2, -z+1/2'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x, z+3/4'
11 '-x, -y, z'
12 'y, -x+1/2, z+1/4'
13 '-x+1/2, -y, -z+3/4'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x, y+1/2, -z+1/4'
16 '-y, x, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 4 0.0 0.0 0.5 1.0
Ge Ge1 4 0.0 0.0 0.0 1.0
O O2 16 0.17 0.27 0.92 1.0
| 4.9 4.9 6.4
112 112 89
Zr
0.63 0.87 0.25
Zr
0.37 0.13 0.75
Ge
0.12 0.37 0.25
Ge
0.88 0.63 0.75
O
0.31 0.47 0.09
O
0.62 0.81 0.59
O
0.97 0.28 0.59
O
0.78 0.12 0.09
O
0.22 0.88 0.91
O
0.03 0.72 0.41
O
0.38 0.19 0.41
O
0.69 0.53 0.91 | Ge2O8Zr2 | Zr Zr Ge Ge O O O O O O O O 0 4 o o o 0 8 o o - 0 10 o + o 0 11 o o - 0 9 + o o 0 5 o o o 0 7 o + o 0 6 o + o 1 9 o - o 1 8 o - o 1 10 o o o 1 6 - o o 1 4 o o + 1 5 o - o 1 7 o o + 1 11 o o o 2 7 - o o 2 9 o o o 2 10 o o o 2 4 o o o 3 11 o o o 3 5 o o o 3 6 o o o 3 8 + o o | data_ZrGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93
_cell_length_b 4.93
_cell_length_c 6.4
_cell_angle_alpha 112.64
_cell_angle_beta 112.64
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeO4
_chemical_formula_sum 'Zr2 Ge2 O8'
_cell_volume 130.22
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr10 1 0.63 0.87 0.25 1.0
Zr Zr11 1 0.37 0.13 0.75 1.0
Ge Ge8 1 0.12 0.37 0.25 1.0
Ge Ge9 1 0.88 0.63 0.75 1.0
O O0 1 0.31 0.47 0.09 1.0
O O1 1 0.62 0.81 0.59 1.0
O O2 1 0.97 0.28 0.59 1.0
O O3 1 0.78 0.12 0.09 1.0
O O4 1 0.22 0.88 0.91 1.0
O O5 1 0.03 0.72 0.41 1.0
O O6 1 0.38 0.19 0.41 1.0
O O7 1 0.69 0.53 0.91 1.0
| Zr
Zr 1 6.1
Ge 1 3.5 2 31
Ge 2 3.5 1 31 3 -180
O 3 1.8 1 31 4 -127
O 4 1.8 1 31 5 -81
O 4 1.8 6 122 2 84
O 7 2.7 5 46 1 -100
O 6 3.3 2 56 4 -122
O 3 1.8 6 67 9 45
O 3 1.8 2 31 7 28
O 4 1.8 2 31 11 153 | mb-log-gvrh-00675 | I4_1/a
Ge (2a) [O][Ge]([O])([O])[O]
Zr (2b) [O][Zr]([O])([O])([O])([O])[O].[O].[O]
O (8f) [Ge]O[Zr].[Zr] | Zr Zr Ge Ge O O O O O O O O 4.93 4.93 6.4 112 112 90 | ZrGeO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. Zr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are four shorter (2.16 Å) and four longer (2.31 Å) Zr(1)-O(1) bond lengths. Ge(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All Ge(1)-O(1) bond lengths are 1.79 Å. O(1) is bonded in a distorted trigonal planar geometry to two equivalent Zr(1) and one Ge(1) atom. |
Ba Ba Cd | data_Ba2Cd
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.32
_cell_length_b 4.32
_cell_length_c 15.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Ba2Cd
_chemical_formula_sum 'Ba4 Cd2'
_cell_volume 285.41
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 4 0.0 0.0 0.37 1.0
Cd Cd1 2 0.0 0.0 0.0 1.0
| 4.3 4.3 8.2
105 105 90
Ba
0.63 0.63 0.27
Ba
0.37 0.37 0.73
Cd
0.00 0.00 0.00 | Ba2Cd | Ba Ba Cd 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o | data_Ba2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32
_cell_length_b 4.32
_cell_length_c 8.25
_cell_angle_alpha 105.17
_cell_angle_beta 105.17
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cd
_chemical_formula_sum 'Ba2 Cd1'
_cell_volume 142.7
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba1 1 0.63 0.63 0.27 1.0
Ba Ba2 1 0.37 0.37 0.73 1.0
Cd Cd0 1 0.0 0.0 0.0 1.0
| Ba
Ba 1 4.7
Cd 1 3.7 2 83 | mb-log-gvrh-00679 | I4/mmm
Cd (1a) [Ba][Ba][Cd]12([Ba][Ba])([Ba][Ba]2)[Ba][Ba]1
Ba (2e) [Ba]1[Cd]2[Ba][Cd]1[Ba][Cd]1[Ba][Cd]([Ba]2)[Ba]1.[Ba]1[Ba][Ba][Ba]1 | Ba Ba Cd 4.32 4.32 8.25 105 105 90 | CdBa2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CdBa2 sheets oriented in the (np.int64(0), np.int64(0), np.int64(1)) direction. Ba(1) is bonded in a 4-coordinate geometry to four equivalent Cd(1) atoms. All Ba(1)-Cd(1) bond lengths are 3.65 Å. Cd(1) is bonded in a body-centered cubic geometry to eight equivalent Ba(1) atoms. |
Cs Cs O | data_Cs2O
_symmetry_space_group_name_H-M R-3m
_cell_length_a 4.26
_cell_length_b 4.26
_cell_length_c 22.05
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural Cs2O
_chemical_formula_sum 'Cs6 O3'
_cell_volume 346.81
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 6 0.0 0.0 0.26 1.0
O O1 3 0.0 0.0 0.0 1.0
| 7.8 7.8 7.8
31 31 31
Cs
0.26 0.26 0.26
Cs
0.74 0.74 0.74
O
0.00 0.00 0.00 | Cs2O | Cs Cs O 0 2 o o + 0 2 + o o 0 2 o + o 1 2 + o + 1 2 o + + 1 2 + + o | data_Cs2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75
_cell_length_b 7.75
_cell_length_c 7.75
_cell_angle_alpha 31.91
_cell_angle_beta 31.91
_cell_angle_gamma 31.91
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2O
_chemical_formula_sum 'Cs2 O1'
_cell_volume 115.6
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs1 1 0.26 0.26 0.26 1.0
Cs Cs2 1 0.74 0.74 0.74 1.0
O O0 1 0.0 0.0 0.0 1.0
| Cs
Cs 1 10.4
O 1 5.8 2 180 | mb-log-gvrh-00685 | R-3m
O (1a) [Cs]O[Cs].[Cs][Cs].[Cs][Cs]
Cs (2c) [O][Cs].[O].[O] | Cs Cs O 7.75 7.75 7.75 31 31 31 | Cs2O is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Cs2O sheets oriented in the (np.int64(0), np.int64(0), np.int64(1)) direction. Cs(1) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. All Cs(1)-O(1) bond lengths are 2.94 Å. O(1) is bonded to six equivalent Cs(1) atoms to form edge-sharing OCs6 octahedra. |
Cs Cs Sm Sm O O O O | data_CsSmO2
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.65
_cell_length_b 3.65
_cell_length_c 13.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural CsSmO2
_chemical_formula_sum 'Cs2 Sm2 O4'
_cell_volume 159.91
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 2 0.33 0.67 0.75 1.0
Sm Sm1 2 0.0 0.0 0.0 1.0
O O2 4 0.33 0.67 0.08 1.0
| 3.7 3.7 13.8
90 90 120
Cs
0.33 0.67 0.75
Cs
0.67 0.33 0.25
Sm
0.00 0.00 0.50
Sm
0.00 0.00 0.00
O
0.33 0.67 0.08
O
0.67 0.33 0.58
O
0.33 0.67 0.42
O
0.67 0.33 0.92 | Cs2O4Sm2 | Cs Cs Sm Sm O O O O 0 5 - o o 0 5 o o o 0 5 o + o 0 7 - o o 0 7 o o o 0 7 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 6 o o o 1 6 o - o 1 6 + o o 2 6 - - o 2 6 o - o 2 6 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 4 - - o 3 4 o - o 3 4 o o o 3 7 - o - 3 7 - - - 3 7 o o - | data_CsSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65
_cell_length_b 3.65
_cell_length_c 13.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSmO2
_chemical_formula_sum 'Cs2 Sm2 O4'
_cell_volume 159.91
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs4 1 0.33 0.67 0.75 1.0
Cs Cs5 1 0.67 0.33 0.25 1.0
Sm Sm6 1 0.0 0.0 0.5 1.0
Sm Sm7 1 0.0 0.0 0.0 1.0
O O0 1 0.33 0.67 0.08 1.0
O O1 1 0.67 0.33 0.58 1.0
O O2 1 0.33 0.67 0.42 1.0
O O3 1 0.67 0.33 0.92 1.0
| Cs
Cs 1 7.2
Sm 1 4.1 2 27
Sm 2 4.1 3 117 1 -146
O 4 2.4 2 50 3 99
O 3 2.4 1 50 2 47
O 3 2.4 2 50 6 81
O 1 3.1 6 95 3 131 | mb-log-gvrh-00688 | P6_3/mmc
Sm (2a) [O][Sm]([O])([O])([O])([O])[O]
Cs (2d) [Cs]O[Cs].[Cs]O[Cs].[Cs]O[Cs].[O].[O].[O].[Cs]
O (4f) [Sm]O[Sm].[Cs][Cs].[Cs].[Sm] | Cs Cs Sm Sm O O O O 3.65 3.65 13.84 90 90 120 | (Cs)3SmO6 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Cs clusters and two SmO6 sheets oriented in the (np.int64(0), np.int64(0), np.int64(1)) direction. In each Cs cluster, Cs(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1) atoms. Both Cs(1)-Cs(1) bond lengths are 0.04 Å. In each SmO6 sheet, Sm(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Sm(1)-O(1) bond lengths are 2.36 Å. O(1) is bonded in a 3-coordinate geometry to one Sm(1) and two equivalent O(1) atoms. Both O(1)-O(1) bond lengths are 0.04 Å. |
Tm B B | data_TmB2
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 3.26
_cell_length_b 3.26
_cell_length_c 3.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 191
_chemical_formula_structural TmB2
_chemical_formula_sum 'Tm1 B2'
_cell_volume 34.74
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z'
4 '-x+y, -x, -z'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z'
8 'x, y, -z'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z'
12 '-y, x-y, -z'
13 '-y, -x, -z'
14 'y, x, z'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z'
18 'x-y, -y, z'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z'
22 '-x, -x+y, z'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.0 0.0 0.0 1.0
B B1 2 0.33 0.67 0.5 1.0
| 3.3 3.3 3.8
90 90 119
Tm
0.00 0.00 0.00
B
0.33 0.67 0.50
B
0.67 0.33 0.50 | B2Tm | Tm B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o | data_TmB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26
_cell_length_b 3.26
_cell_length_c 3.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmB2
_chemical_formula_sum 'Tm1 B2'
_cell_volume 34.74
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm2 1 0.0 0.0 0.0 1.0
B B0 1 0.33 0.67 0.5 1.0
B B1 1 0.67 0.33 0.5 1.0
| Tm
B 1 2.7
B 2 1.9 1 69 | mb-log-gvrh-00696 | P6/mmm
Tm (1a) [Tm][B@]12[Tm]B3B4[Tm]B1B1[Tm@]56B2B2[B@]71[Tm]B(B46)[B@@](B35)([Tm]2)[Tm]7
B (2d) [B]B([B])[B] | Tm B B 3.26 3.26 3.77 90 90 120 | TmB6 crystallizes in the hexagonal P6/mmm space group. Tm(1) is bonded to twelve equivalent B(1) atoms to form face-sharing TmB12 cuboctahedra. All Tm(1)-B(1) bond lengths are 2.65 Å. B(1) is bonded in a 2-coordinate geometry to two equivalent Tm(1) and two equivalent B(1) atoms. Both B(1)-B(1) bond lengths are 0.03 Å. |
Sr Ag Ag Ge Ge | data_Sr(AgGe)2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.51
_cell_length_b 4.51
_cell_length_c 10.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Sr(AgGe)2
_chemical_formula_sum 'Sr2 Ag4 Ge4'
_cell_volume 221.99
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 2 0.0 0.0 0.0 1.0
Ag Ag1 4 0.0 0.5 0.25 1.0
Ge Ge2 4 0.0 0.0 0.39 1.0
| 4.5 4.5 6.3
110 110 90
Sr
0.00 0.00 0.00
Ag
0.25 0.75 0.50
Ag
0.75 0.25 0.50
Ge
0.61 0.61 0.23
Ge
0.39 0.39 0.77 | Ag2Ge2Sr | Sr Ag Ag Ge Ge 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - | data_Sr(AgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51
_cell_length_b 4.51
_cell_length_c 6.33
_cell_angle_alpha 110.86
_cell_angle_beta 110.86
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AgGe)2
_chemical_formula_sum 'Sr1 Ag2 Ge2'
_cell_volume 110.99
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr2 1 0.0 0.0 0.0 1.0
Ag Ag3 1 0.25 0.75 0.5 1.0
Ag Ag4 1 0.75 0.25 0.5 1.0
Ge Ge0 1 0.61 0.61 0.23 1.0
Ge Ge1 1 0.39 0.39 0.77 1.0
| Sr
Ag 1 3.5
Ag 2 3.2 1 63
Ge 2 2.7 3 54 1 -77
Ge 3 2.7 2 54 1 -103 | mb-log-gvrh-00702 | I4/mmm
Sr (1a) [Sr]1[Ge@]23[Ge]4[Ag@]56[Ag@]78[Ge@]91[Ge]1[Ag@]%10%11[Ag@@]2([Ag@]23[Ge]([Ag@]1%112)[Ge]1[Ag@@]79[Ag@@]451)[Ge]%10[Ge]68
Ag (2d) [Sr]1[Ag]2[Ge@]31[Ag]145[Ag]6783[Ge@@]2([Sr]1)[Ag]6[Ge@@]8([Sr]4)[Ag]1[Ge@]57[Sr]1
Ge (2e) [Sr]1[Ag]234[Sr][Ge@@]51[Ge@]12[Ag@]3([Sr]5)[Ag]2[Ag@@]41[Sr]2 | Sr Ag Ag Ge Ge 4.51 4.51 6.33 110 110 90 | Sr(AgGe)2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 16-coordinate geometry to eight equivalent Ag(1) and eight equivalent Ge(1) atoms. All Sr(1)-Ag(1) bond lengths are 3.54 Å. All Sr(1)-Ge(1) bond lengths are 3.41 Å. Ag(1) is bonded in a 12-coordinate geometry to four equivalent Sr(1), four equivalent Ag(1), and four equivalent Ge(1) atoms. All Ag(1)-Ag(1) bond lengths are 3.19 Å. All Ag(1)-Ge(1) bond lengths are 2.73 Å. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1), four equivalent Ag(1), and one Ge(1) atom. The Ge(1)-Ge(1) bond length is 2.40 Å. |
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Sn Sn Sn Sn | data_Nb5SiSn2
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 10.68
_cell_length_b 10.68
_cell_length_c 5.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 140
_chemical_formula_structural Nb5SiSn2
_chemical_formula_sum 'Nb20 Si4 Sn8'
_cell_volume 588.82
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z+1/2'
10 '-x, y, z+1/2'
11 '-y, -x, -z+1/2'
12 'y, x, z+1/2'
13 '-x, y, -z+1/2'
14 'x, -y, z+1/2'
15 'y, x, -z+1/2'
16 '-y, -x, z+1/2'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z'
26 '-x+1/2, y+1/2, z'
27 '-y+1/2, -x+1/2, -z'
28 'y+1/2, x+1/2, z'
29 '-x+1/2, y+1/2, -z'
30 'x+1/2, -y+1/2, z'
31 'y+1/2, x+1/2, -z'
32 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 16 0.07 0.21 0.5 1.0
Nb Nb1 4 0.0 0.5 0.25 1.0
Si Si2 4 0.0 0.0 0.25 1.0
Sn Sn3 8 0.17 0.33 0.0 1.0
| 5.2 8.0 8.0
83 71 71
Nb
0.71 0.86 0.72
Nb
0.93 0.86 0.28
Nb
0.29 0.14 0.28
Nb
0.25 0.50 0.50
Nb
0.43 0.28 0.86
Nb
0.57 0.72 0.14
Nb
0.75 0.50 0.50
Nb
0.79 0.28 0.14
Nb
0.07 0.14 0.72
Nb
0.21 0.72 0.86
Si
0.75 0.00 0.00
Si
0.25 0.00 0.00
Sn
0.67 0.16 0.50
Sn
0.83 0.50 0.84
Sn
0.33 0.84 0.50
Sn
0.17 0.50 0.16 | Nb10Si2Sn4 | Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Sn Sn Sn Sn 0 14 o o o 0 14 + o o 0 6 o o o 0 5 o o + 0 13 o o o 0 9 o o o 0 9 + o o 0 8 o + o 0 8 + + o 0 11 o + + 0 4 o + o 0 3 + o o 0 12 o + o 0 1 o o o 0 10 o + + 1 5 o o o 1 5 + o o 1 14 o o o 1 14 + o o 1 6 o o o 1 10 o + o 1 2 o + o 1 2 + + o 1 12 o + o 1 15 + o o 1 9 + o - 1 3 + o o 1 11 + + o 1 7 o + o 2 11 o o o 2 14 o - o 2 7 - o o 2 7 o o o 2 8 o o o 2 12 - o o 2 12 o o o 2 6 - o o 2 10 o o o 2 5 o - o 2 15 o o o 2 4 o o - 2 3 o o o 3 15 o o o 3 6 - o o 3 6 o o o 3 13 - o o 3 12 o o o 3 14 o o o 3 4 o o o 3 5 o o o 3 7 o o o 3 8 o o o 3 9 o o o 4 8 o o o 4 8 + o o 4 11 o o + 4 13 - o o 4 13 o o o 4 15 o o + 4 7 - o + 4 7 o o + 4 12 o o o 4 10 o o + 4 6 o o o 4 9 o o o 5 15 o o o 5 15 + o o 5 11 o + o 5 9 o o - 5 9 + o - 5 14 o o o 5 13 o o - 5 7 o o o 5 6 o o o 5 10 o + o 6 12 o o o 6 14 o o o 6 15 + o o 6 13 o o o 6 7 o o o 6 8 + o o 6 9 o o o 7 10 o o o 7 12 o o o 7 15 o o o 7 15 + o o 7 11 + o o 7 8 + o - 7 13 o o - 8 9 o - o 8 10 - o + 8 12 - o o 8 12 o o o 8 13 - o o 8 14 o - o 8 11 o o + 9 13 - o o 9 13 o o o 9 15 o o + 9 10 - + + 9 14 o o o 9 11 o + + 10 11 o o o 10 11 + o o | data_Nb5SiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17
_cell_length_b 7.98
_cell_length_c 7.98
_cell_angle_alpha 83.98
_cell_angle_beta 71.11
_cell_angle_gamma 71.11
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5SiSn2
_chemical_formula_sum 'Nb10 Si2 Sn4'
_cell_volume 294.41
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb2 1 0.71 0.86 0.72 1.0
Nb Nb3 1 0.93 0.86 0.28 1.0
Nb Nb4 1 0.29 0.14 0.28 1.0
Nb Nb5 1 0.25 0.5 0.5 1.0
Nb Nb6 1 0.43 0.28 0.86 1.0
Nb Nb7 1 0.57 0.72 0.14 1.0
Nb Nb8 1 0.75 0.5 0.5 1.0
Nb Nb9 1 0.79 0.28 0.14 1.0
Nb Nb10 1 0.07 0.14 0.72 1.0
Nb Nb11 1 0.21 0.72 0.86 1.0
Si Si0 1 0.75 0.0 0.0 1.0
Si Si1 1 0.25 0.0 0.0 1.0
Sn Sn12 1 0.67 0.16 0.5 1.0
Sn Sn13 1 0.83 0.5 0.84 1.0
Sn Sn14 1 0.33 0.84 0.5 1.0
Sn Sn15 1 0.17 0.5 0.16 1.0
| Nb
Nb 1 3.3
Nb 2 7.5 1 90
Nb 3 3.4 1 17 2 -111
Nb 4 3.4 3 98 1 -69
Nb 2 3.0 4 42 1 -162
Nb 4 2.6 6 68 1 -42
Nb 3 3.0 6 37 7 -71
Nb 5 3.0 3 37 4 116
Nb 1 3.0 5 37 4 71
Si 8 2.7 3 56 4 -180
Si 11 2.6 3 61 8 -145
Sn 8 2.9 5 18 4 -142
Sn 1 2.9 7 53 10 75
Sn 10 2.9 6 18 7 142
Sn 3 2.9 4 53 8 -75 | mb-log-gvrh-00704 | I4/mcm
Si (2a) [Si]1234[Nb]567[Nb]89%101[Nb]1%11%122[Nb]235[Nb]35%137[Si]7481[Nb]1%1225[Nb]2%10%11[Nb]693[Si]%13712
Nb (2b) [Nb]12[Sn@]34[Nb@@]56[Nb]7894[Nb@]42[Sn@]28[Nb]8%1037[Sn@@]37[Nb@]%111[Nb@@]15[Nb]583%11[Nb@@]47[Nb]([Nb@@]692)[Sn@@]%1015
Sn (4h) [Nb@@]123[Nb@@]45[Nb@]67[Nb@]84[Nb]493[Nb@]32[Nb@]21[Nb]156[Nb]572[Nb]843[Sn@]915
Nb (8k) [Sn@@]123[Nb@@]45[Nb]6783[Nb@@]32[Nb]29%10[Nb@@]%111[Sn@@]14[Nb]4%128([Si@@]56[Si@@]54[Nb@@]41[Sn@]2%11[Nb]%10%1254)[Sn@@]739 | Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Sn Sn Sn Sn 5.17 7.98 7.98 83 71 71 | Nb5Sn2Si crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to four equivalent Sn(1) and two equivalent Si(1) atoms. There are a spread of Nb(1)-Sn(1) bond distances ranging from 2.81-3.08 Å. Both Nb(1)-Si(1) bond lengths are 2.69 Å. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent Nb(2) and four equivalent Sn(1) atoms. Both Nb(2)-Nb(2) bond lengths are 2.58 Å. All Nb(2)-Sn(1) bond lengths are 2.87 Å. Sn(1) is bonded in a 10-coordinate geometry to two equivalent Nb(2) and eight equivalent Nb(1) atoms. Si(1) is bonded in a 10-coordinate geometry to eight equivalent Nb(1) and two equivalent Si(1) atoms. Both Si(1)-Si(1) bond lengths are 2.58 Å. |
Th Th Sb Sb Sb Sb | data_ThSb2
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 4.41
_cell_length_b 4.41
_cell_length_c 9.18
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 129
_chemical_formula_structural ThSb2
_chemical_formula_sum 'Th2 Sb4'
_cell_volume 179.0
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z'
10 'y, -x, -z'
11 'x+1/2, y+1/2, -z'
12 '-y, x, -z'
13 '-x, y, z'
14 'y+1/2, x+1/2, z'
15 'x, -y, z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 2 0.0 0.5 0.72 1.0
Sb Sb1 2 0.0 0.0 0.0 1.0
Sb Sb2 2 0.0 0.5 0.36 1.0
| 4.4 4.4 9.2
90 90 90
Th
0.25 0.25 0.28
Th
0.75 0.75 0.72
Sb
0.25 0.75 0.00
Sb
0.75 0.25 0.00
Sb
0.25 0.25 0.64
Sb
0.75 0.75 0.36 | Sb4Th2 | Th Th Sb Sb Sb Sb 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o | data_ThSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41
_cell_length_b 4.41
_cell_length_c 9.18
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSb2
_chemical_formula_sum 'Th2 Sb4'
_cell_volume 179.0
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th4 1 0.25 0.25 0.28 1.0
Th Th5 1 0.75 0.75 0.72 1.0
Sb Sb0 1 0.25 0.75 0.0 1.0
Sb Sb1 1 0.75 0.25 0.0 1.0
Sb Sb2 1 0.25 0.25 0.64 1.0
Sb Sb3 1 0.75 0.75 0.36 1.0
| Th
Th 1 5.1
Sb 1 3.4 2 109
Sb 3 3.1 1 62 2 100
Sb 2 3.2 1 38 3 151
Sb 1 3.2 2 38 5 180 | mb-log-gvrh-00710 | P4/nmm
Sb (2a) [Sb]1[Th]2[Sb]3[Th]4[Th]1[Sb]1[Th]2[Sb]4[Sb]31
Sb (2c) [Sb]1[Th]2[Th@]34[Sb][Th@@]51[Sb][Th@]14[Th@]2([Sb]5)[Sb]31
Th (2c) [Sb][Th]([Sb]1[Sb][Sb][Sb]1)([Sb])([Sb])([Sb])[Sb] | Th Th Sb Sb Sb Sb 4.41 4.41 9.18 90 90 90 | ThSb2 crystallizes in the tetragonal P4/nmm space group. Th(1) is bonded in a 9-coordinate geometry to four equivalent Sb(1) and five equivalent Sb(2) atoms. All Th(1)-Sb(1) bond lengths are 3.39 Å. There are four shorter (3.20 Å) and one longer (3.30 Å) Th(1)-Sb(2) bond length. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to four equivalent Th(1) and four equivalent Sb(1) atoms. All Sb(1)-Sb(1) bond lengths are 3.12 Å. In the second Sb site, Sb(2) is bonded to five equivalent Th(1) atoms to form a mixture of distorted edge and corner-sharing SbTh5 trigonal bipyramids. |
Th Si Si Os Os | data_Th(SiOs)2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.23
_cell_length_b 4.23
_cell_length_c 9.81
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Th(SiOs)2
_chemical_formula_sum 'Th2 Si4 Os4'
_cell_volume 175.81
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 2 0.0 0.0 0.0 1.0
Si Si1 4 0.0 0.0 0.37 1.0
Os Os2 4 0.0 0.5 0.25 1.0
| 4.2 4.2 5.7
111 111 90
Th
0.00 0.00 0.00
Si
0.63 0.63 0.26
Si
0.37 0.37 0.74
Os
0.75 0.25 0.50
Os
0.25 0.75 0.50 | Os2Si2Th | Th Si Si Os Os 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o | data_Th(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23
_cell_length_b 4.23
_cell_length_c 5.75
_cell_angle_alpha 111.62
_cell_angle_beta 111.62
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(SiOs)2
_chemical_formula_sum 'Th1 Si2 Os2'
_cell_volume 87.9
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th4 1 0.0 0.0 0.0 1.0
Si Si0 1 0.63 0.63 0.26 1.0
Si Si1 1 0.37 0.37 0.74 1.0
Os Os2 1 0.75 0.25 0.5 1.0
Os Os3 1 0.25 0.75 0.5 1.0
| Th
Si 1 3.3
Si 1 3.6 2 67
Os 3 2.4 2 38 1 90
Os 2 2.4 3 38 4 -180 | mb-log-gvrh-00722 | I4/mmm
Th (1a) [Si]12[Si]3[Os]456[Os]783[Th]39%104[Os]4%111[Os@@]12[Si]2[Os]%1291[Os]13%11[Si]4[Si]7[Os@]38[Os]6%10([Si]52)[Si]3[Si]%121
Os (2d) [Th][Os]12([Th])([Si][Th][Si]1)[Si][Th][Si]2
Si (2e) [Th]1[Os]234[Os]561[Si]172[Os]284[Th@@]43[Si@@]37[Th@@]75[Os]612[Th]8437 | Th Si Si Os Os 4.23 4.23 5.75 111 111 90 | Th(OsSi)2 crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a 16-coordinate geometry to eight equivalent Os(1) and eight equivalent Si(1) atoms. All Th(1)-Os(1) bond lengths are 3.24 Å. All Th(1)-Si(1) bond lengths are 3.25 Å. Os(1) is bonded in a 4-coordinate geometry to four equivalent Th(1) and four equivalent Si(1) atoms. All Os(1)-Si(1) bond lengths are 2.42 Å. Si(1) is bonded in a 4-coordinate geometry to four equivalent Th(1) and four equivalent Os(1) atoms. |
Ca Fe Fe P P | data_Ca(FeP)2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.83
_cell_length_b 3.83
_cell_length_c 9.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Ca(FeP)2
_chemical_formula_sum 'Ca2 Fe4 P4'
_cell_volume 145.8
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 2 0.0 0.0 0.0 1.0
Fe Fe1 4 0.0 0.5 0.25 1.0
P P2 4 0.0 0.0 0.36 1.0
| 3.8 3.8 5.7
109 109 89
Ca
0.00 0.00 0.00
Fe
0.75 0.25 0.50
Fe
0.25 0.75 0.50
P
0.64 0.64 0.28
P
0.36 0.36 0.72 | CaFe2P2 | Ca Fe Fe P P 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o | data_Ca(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83
_cell_length_b 3.83
_cell_length_c 5.66
_cell_angle_alpha 109.78
_cell_angle_beta 109.78
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(FeP)2
_chemical_formula_sum 'Ca1 Fe2 P2'
_cell_volume 72.9
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca2 1 0.0 0.0 0.0 1.0
Fe Fe3 1 0.75 0.25 0.5 1.0
Fe Fe4 1 0.25 0.75 0.5 1.0
P P0 1 0.64 0.64 0.28 1.0
P P1 1 0.36 0.36 0.72 1.0
| Ca
Fe 1 3.1
Fe 2 2.7 1 64
P 3 2.2 2 52 1 -80
P 2 2.2 3 52 4 180 | mb-log-gvrh-00724 | I4/mmm
Ca (1a) [Ca](P1[Fe@]23[Fe@@]41[P][Fe@]14[Fe@@]3([P]2)[P]1)P1[Fe@@]23[Fe@@]41[P][Fe@@]14[Fe@@]3([P]2)[P]1
Fe (2d) [Fe]1P2[Fe]3[Fe]4562P1[Fe]4P6[Fe]P35
P (2e) [Fe]1[Fe][Fe]([Fe]1)P123[Ca][P]([Ca]1)([Ca]2)[Ca]3 | Ca Fe Fe P P 3.83 3.83 5.66 109 109 90 | CaFe2P2 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 16-coordinate geometry to eight equivalent Fe(1) and eight equivalent P(1) atoms. All Ca(1)-Fe(1) bond lengths are 3.14 Å. All Ca(1)-P(1) bond lengths are 3.04 Å. Fe(1) is bonded to four equivalent Ca(1) and four equivalent P(1) atoms to form a mixture of distorted face, edge, and corner-sharing FeCa4P4 tetrahedra. All Fe(1)-P(1) bond lengths are 2.21 Å. P(1) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and four equivalent Fe(1) atoms. |
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