formula stringlengths 1 61 | spg_symbol stringlengths 2 10 | crystal_system stringclasses 7
values | dimensionality int64 0 3 | gga_gga+u_r2scan_energy_above_hull null | gga_gga+u_r2scan_formation_energy_per_atom null | gga_gga+u_energy_above_hull null | gga_gga+u_formation_energy_per_atom null | description stringlengths 123 70.2k | description_w_bondlengths stringlengths 140 79.7k | cifstr stringlengths 626 2.8k |
|---|---|---|---|---|---|---|---|---|---|---|
LiB3Bi4O11 | C2/c | monoclinic | 3 | null | null | null | null | LiB3Bi4O11 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent O(1) and two equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In ... | LiB3Bi4O11 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Li(1)-O(1) bond lengths are 2.12 Å. Both Li(1)-O(3) bond lengths are 2.06 Å. There are two inequivalent B sites. In the first B site, B(1) is ... | [CIF]
data_LiBi4B3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.533
_cell_length_b 6.533
_cell_length_c 12.403
_cell_angle_alpha 83.089
_cell_angle_beta 83.089
_cell_angle_gamma 88.841
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBi4B3O11
_chemical_formula_sum 'Li2 Bi8 B6... |
Ca11GaSb9 | Iba2 | orthorhombic | 3 | null | null | null | null | Ca11GaSb9 crystallizes in the orthorhombic Iba2 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Sb(1), one Sb(2), one Sb(3), one Sb(4), and two equivalent Sb(5) atoms to form distorted corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 36-... | Ca11GaSb9 crystallizes in the orthorhombic Iba2 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Sb(1), one Sb(2), one Sb(3), one Sb(4), and two equivalent Sb(5) atoms to form distorted corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 36-... | [CIF]
data_Ca11GaSb9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.036
_cell_length_b 12.036
_cell_length_c 12.036
_cell_angle_alpha 120.986
_cell_angle_beta 117.277
_cell_angle_gamma 91.540
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca11GaSb9
_chemical_formula_sum 'Ca22 Ga2... |
KLiWO4 | P6_3mc | hexagonal | 3 | null | null | null | null | KLiWO4 is Cuprite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure consists of two 7440-09-7 atoms inside a LiWO4 framework. In the LiWO4 framework, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent W(1)O4 te... | KLiWO4 is Cuprite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure consists of two 7440-09-7 atoms inside a LiWO4 framework. In the LiWO4 framework, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent W(1)O4 te... | [CIF]
data_KLiWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.057
_cell_length_b 6.057
_cell_length_c 9.959
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiWO4
_chemical_formula_sum 'K2 Li2 W2 O8'
_cel... |
Rb4Co(PO4)6 | C2/m | monoclinic | 3 | null | null | null | null | Rb4Co(PO4)6 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 8-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geo... | Rb4Co(PO4)6 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 8-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. Both Rb(1)-O(3) bond lengths are 3.12 Å. Both Rb(1)-O(4) bon... | [CIF]
data_Rb4Co(PO4)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.820
_cell_length_b 8.820
_cell_length_c 9.748
_cell_angle_alpha 108.807
_cell_angle_beta 115.611
_cell_angle_gamma 99.553
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4Co(PO4)6
_chemical_formula_sum 'Rb4 Co1... |
Eu16Sb11 | P2_12_12 | orthorhombic | 3 | null | null | null | null | Eu16Sb11 crystallizes in the orthorhombic P2_12_12 space group. There are nine inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), one Sb(6), and two equivalent Sb(2) atoms. In the second Eu site, Eu(2) is bonded in a 6-coordinate geometry to one S... | Eu16Sb11 crystallizes in the orthorhombic P2_12_12 space group. There are nine inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), one Sb(6), and two equivalent Sb(2) atoms. The Eu(1)-Sb(1) bond length is 3.34 Å. The Eu(1)-Sb(3) bond length is 3.34... | [CIF]
data_Eu16Sb11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.761
_cell_length_b 12.741
_cell_length_c 12.720
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu16Sb11
_chemical_formula_sum 'Eu32 Sb22'
_... |
Sr3TaCoO7 | P1 | triclinic | 3 | null | null | null | null | Sr3TaCoO7 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(13), one O(14), two equivalent O(11), two equivalent O(12), and two equivalent O(17) atoms. In the second Sr sit... | Sr3TaCoO7 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(13), one O(14), two equivalent O(11), two equivalent O(12), and two equivalent O(17) atoms. The Sr(1)-O(13) bond... | [CIF]
data_Sr3TaCoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.935
_cell_length_b 3.966
_cell_length_c 11.148
_cell_angle_alpha 100.225
_cell_angle_beta 100.137
_cell_angle_gamma 90.027
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TaCoO7
_chemical_formula_sum 'Sr3 Ta1 Co... |
KMnO6I | P312 | trigonal | 3 | null | null | null | null | KMnO6I crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. Mn(1) is bonded to six... | KMnO6I crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. All K(1)-O(1) bond len... | [CIF]
data_KMnIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.128
_cell_length_b 5.128
_cell_length_c 6.128
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnIO6
_chemical_formula_sum 'K1 Mn1 I1 O6'
_cel... |
Na3Os | P6_3/mmc | hexagonal | 3 | null | null | null | null | Na3Os crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded in a distorted see-saw-like geometry to four equivalent Os(1) atoms. Os(1) is bonded to twelve equivalent Na(1) atoms to form a mixture of face and corner-sharing OsNa12 cuboctahedra. | Na3Os crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded in a distorted see-saw-like geometry to four equivalent Os(1) atoms. There are two shorter (3.16 Å) and two longer (3.22 Å) Na(1)-Os(1) bond lengths. Os(1) is bonded to twelve equivalent Na(1) atoms to form a mixture of face and corner-sharing Os... | [CIF]
data_Na3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.441
_cell_length_b 6.441
_cell_length_c 5.283
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Os
_chemical_formula_sum 'Na6 Os2'
_cell_volum... |
Tm3Hg | Pm-3m | cubic | 3 | null | null | null | null | Tm3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Tm(1) is bonded to eight equivalent Tm(1) and four equivalent Hg(1) atoms to form distorted TmTm8Hg4 cuboctahedra that share corners with twelve equivalent Tm(1)Tm8Hg4 cuboctahedra, edges with eight equivalent Hg(1)Tm12 cuboctahedra, ... | Tm3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Tm(1) is bonded to eight equivalent Tm(1) and four equivalent Hg(1) atoms to form distorted TmTm8Hg4 cuboctahedra that share corners with twelve equivalent Tm(1)Tm8Hg4 cuboctahedra, edges with eight equivalent Hg(1)Tm12 cuboctahedra, ... | [CIF]
data_Tm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.743
_cell_length_b 4.743
_cell_length_c 4.743
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Hg
_chemical_formula_sum 'Tm3 Hg1'
_cell_volume... |
Mg(NiO2)2 | Cmcm | orthorhombic | 3 | null | null | null | null | Mg(NiO2)2 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Ni(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahed... | Mg(NiO2)2 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Mg(1)-O(2) bond lengths are 2.04 Å. Both Mg(1)-O(3) bond lengths are 2.55 Å. All Mg(1)-O(1) bond lengths are 2.23 Å. Ni(1) is bonded t... | [CIF]
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.978
_cell_length_b 4.978
_cell_length_c 9.345
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 146.063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(NiO2)2
_chemical_formula_sum 'Mg2 Ni4 O8'
... |
Pr4Se3(O5F3)2 | P1 | triclinic | 3 | null | null | null | null | Pr4Se3(O5F3)2 crystallizes in the triclinic P1 space group. There are eight inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 10-coordinate geometry to one O(10), one O(18), one O(5), one O(8), one F(1), one F(12), one F(2), one F(4), one F(5), and one F(6) atom. In the second Pr site, Pr(2) is bonded i... | Pr4Se3(O5F3)2 crystallizes in the triclinic P1 space group. There are eight inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 10-coordinate geometry to one O(10), one O(18), one O(5), one O(8), one F(1), one F(12), one F(2), one F(4), one F(5), and one F(6) atom. The Pr(1)-O(10) bond length is 2.60 Å. T... | [CIF]
data_Pr4Se3(O5F3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.877
_cell_length_b 11.877
_cell_length_c 8.441
_cell_angle_alpha 81.326
_cell_angle_beta 81.326
_cell_angle_gamma 35.288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4Se3(O5F3)2
_chemical_formula_sum 'Pr8... |
RbInP2O7 | P2_1/c | monoclinic | 3 | null | null | null | null | RbInP2O7 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(5), one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form InO6 ... | RbInP2O7 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(5), one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. The Rb(1)-O(1) bond length is 3.42 Å. The Rb(1)-O(3) bond length is 2.92 Å. The Rb(1)-O(5) bond leng... | [CIF]
data_RbInP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.572
_cell_length_b 7.650
_cell_length_c 8.647
_cell_angle_alpha 74.562
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInP2O7
_chemical_formula_sum 'Rb4 In4 P8 O28... |
KBaCeWO6 | F-43m | cubic | 3 | null | null | null | null | KBaCeWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 ... | KBaCeWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 ... | [CIF]
data_KBaCeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.074
_cell_length_b 6.074
_cell_length_c 6.074
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaCeWO6
_chemical_formula_sum 'K1 Ba1 Ce1 W1 O... |
SrLaVO4 | Cmcm | orthorhombic | 3 | null | null | null | null | SrLaVO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four eq... | SrLaVO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Both Sr(1)-O(1) bond lengths are 2.79 Å. There is one shorter (2.41 Å) and two longer (2.79 Å) Sr(1)-... | [CIF]
data_SrLaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.521
_cell_length_b 5.555
_cell_length_c 6.960
_cell_angle_alpha 90.037
_cell_angle_beta 113.334
_cell_angle_gamma 89.997
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaVO4
_chemical_formula_sum 'Sr2 La2 V2 O8'
_... |
V3Ni(PO4)4 | Pm | monoclinic | 3 | null | null | null | null | V3Ni(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 octahedra, a cornercorner with on... | V3Ni(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 octahedra, a cornercorner with on... | [CIF]
data_V3Ni(PO4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.868
_cell_length_b 4.855
_cell_length_c 10.019
_cell_angle_alpha 89.667
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Ni(PO4)4
_chemical_formula_sum 'V3 Ni1 P4 ... |
TiS2 | P6/mmm | hexagonal | 3 | null | null | null | null | TiS2 crystallizes in the hexagonal P6/mmm space group. Ti(1) is bonded to twelve equivalent S(1) atoms to form a mixture of distorted edge and face-sharing TiS12 cuboctahedra. S(1) is bonded in a 9-coordinate geometry to six equivalent Ti(1) and three equivalent S(1) atoms. | TiS2 crystallizes in the hexagonal P6/mmm space group. Ti(1) is bonded to twelve equivalent S(1) atoms to form a mixture of distorted edge and face-sharing TiS12 cuboctahedra. All Ti(1)-S(1) bond lengths are 2.89 Å. S(1) is bonded in a 9-coordinate geometry to six equivalent Ti(1) and three equivalent S(1) atoms. All S... | [CIF]
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.314
_cell_length_b 4.314
_cell_length_c 2.931
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti1 S2'
_cell_volume ... |
(Bi)5(AlCl4)3 | R-3c | trigonal | 0 | null | null | null | null | (Bi)5(AlCl4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of thirty 7440-69-9 atoms and eighteen AlCl4 clusters. In each AlCl4 cluster, Al(1) is bonded in a tetrahedral geometry to two equivalent Cl(1) and two equivalent Cl(2) atom... | (Bi)5(AlCl4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of thirty 7440-69-9 atoms and eighteen AlCl4 clusters. In each AlCl4 cluster, Al(1) is bonded in a tetrahedral geometry to two equivalent Cl(1) and two equivalent Cl(2) atom... | [CIF]
data_Al3Bi5Cl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.167
_cell_length_b 12.167
_cell_length_c 12.167
_cell_angle_alpha 58.428
_cell_angle_beta 58.428
_cell_angle_gamma 58.428
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Bi5Cl12
_chemical_formula_sum 'Al6 Bi10... |
Rb2Cr2O7 | P2_1/c | monoclinic | 3 | null | null | null | null | Rb2Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geomet... | Rb2Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. The Rb(1)-O(3) bond length is 2.87 Å. The Rb(1)-O(4) bond lengt... | [CIF]
data_Rb2Cr2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.592
_cell_length_b 7.663
_cell_length_c 15.214
_cell_angle_alpha 63.758
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Cr2O7
_chemical_formula_sum 'Rb8 Cr8 O28'
_... |
HfN | Fm-3m | cubic | 3 | null | null | null | null | HfN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded to six equivalent N(1) atoms to form a mixture of corner and edge-sharing HfN6 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to six equivalent Hf(1) atoms to form a mixture of corner and edge-sh... | HfN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded to six equivalent N(1) atoms to form a mixture of corner and edge-sharing HfN6 octahedra. The corner-sharing octahedra are not tilted. All Hf(1)-N(1) bond lengths are 2.26 Å. N(1) is bonded to six equivalent Hf(1) atoms... | [CIF]
data_HfN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.190
_cell_length_b 3.190
_cell_length_c 3.190
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfN
_chemical_formula_sum 'Hf1 N1'
_cell_volume 22... |
RbK2MnF6 | Fm-3m | cubic | 3 | null | null | null | null | RbK2MnF6 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to six equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. K(1) is bonded to twelve equivalent F(1) a... | RbK2MnF6 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to six equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Rb(1)-F(1) bond lengths are 2.62 Å. K(... | [CIF]
data_K2RbMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.471
_cell_length_b 6.471
_cell_length_c 6.471
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbMnF6
_chemical_formula_sum 'K2 Rb1 Mn1 F6'
... |
Fe3O4 | Pm | monoclinic | 3 | null | null | null | null | Fe3O4 is Hausmannite structured and crystallizes in the monoclinic Pm space group. There are twenty inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(17), one O(20), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a co... | Fe3O4 is Hausmannite structured and crystallizes in the monoclinic Pm space group. There are twenty inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(17), one O(20), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a co... | [CIF]
data_Fe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.042
_cell_length_b 6.042
_cell_length_c 6.053
_cell_angle_alpha 90.843
_cell_angle_beta 119.510
_cell_angle_gamma 119.453
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O4
_chemical_formula_sum 'Fe6 O8'
_cell_volum... |
Y2HfO5 | Cmcm | orthorhombic | 3 | null | null | null | null | Y2HfO5 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(1), and three equivalent O(2) atoms. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing HfO6 octahedra. The corner-sh... | Y2HfO5 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(1), and three equivalent O(2) atoms. The Y(1)-O(3) bond length is 2.44 Å. There is one shorter (2.18 Å) and one longer (2.25 Å) Y(1)-O(1) bond length. There are two shorter (2.20 Å) and one ... | [CIF]
data_Y2HfO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.082
_cell_length_b 5.948
_cell_length_c 10.807
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 110.067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2HfO5
_chemical_formula_sum 'Y4 Hf2 O10'
_cell... |
SrCaNdFeO6 | F-43m | cubic | 3 | null | null | null | null | SrCaNdFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Nd(... | SrCaNdFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Nd(... | [CIF]
data_SrCaNdFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.841
_cell_length_b 5.841
_cell_length_c 5.841
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaNdFeO6
_chemical_formula_sum 'Sr1 Ca1 Nd1... |
Y2ReO5 | P4/n | tetragonal | 3 | null | null | null | null | Y2ReO5 crystallizes in the tetragonal P4/n space group. Y(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), three equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) ato... | Y2ReO5 crystallizes in the tetragonal P4/n space group. Y(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), three equivalent O(1), and three equivalent O(2) atoms. The Y(1)-O(3) bond length is 2.24 Å. The Y(1)-O(4) bond length is 2.24 Å. There are a spread of Y(1)-O(1) bond distances ranging from 2.39-2.49... | [CIF]
data_Y2ReO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.498
_cell_length_b 8.498
_cell_length_c 5.629
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ReO5
_chemical_formula_sum 'Y8 Re4 O20'
_cell_v... |
BaMgTiO3 | R3m | trigonal | 3 | null | null | null | null | BaMgTiO3 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. Ti(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a... | BaMgTiO3 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. There are three shorter (2.93 Å) and six longer (3.29 Å) Ba(1)-O(1) bond lengths. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. All Mg(1)-O(1) ... | [CIF]
data_BaMgTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.986
_cell_length_b 4.986
_cell_length_c 4.986
_cell_angle_alpha 76.454
_cell_angle_beta 76.454
_cell_angle_gamma 76.454
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMgTiO3
_chemical_formula_sum 'Ba1 Mg1 Ti1 O3'... |
MnZnO2 | C2/m | monoclinic | 3 | null | null | null | null | MnZnO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4... | MnZnO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. The Mn(1)-O(2) bond length is 2.22 Å. Both Mn(1)-O(1) bond lengths are 2.00 Å. Both Mn(1)-O(3) bo... | [CIF]
data_MnZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.080
_cell_length_b 8.080
_cell_length_c 9.834
_cell_angle_alpha 54.548
_cell_angle_beta 54.548
_cell_angle_gamma 21.343
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnO2
_chemical_formula_sum 'Mn4 Zn4 O8'
_cell_v... |
TbCl3 | P4_2/mnm | tetragonal | 3 | null | null | null | null | TbCl3 crystallizes in the tetragonal P4_2/mnm space group. Tb(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of corner and edge-sharing TbCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded i... | TbCl3 crystallizes in the tetragonal P4_2/mnm space group. Tb(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form a mixture of corner and edge-sharing TbCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Tb(1)-Cl(2) bond lengths are 2.66 Å. There are two shorter (2.65 Å) and... | [CIF]
data_TbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.415
_cell_length_b 6.415
_cell_length_c 11.693
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCl3
_chemical_formula_sum 'Tb4 Cl12'
_cell_volu... |
VCrP2(HO5)2 | P-1 | triclinic | 3 | null | null | null | null | VCrP2(HO5)2 crystallizes in the triclinic P-1 space group. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedr... | VCrP2(HO5)2 crystallizes in the triclinic P-1 space group. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedr... | [CIF]
data_VCrP2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.166
_cell_length_b 5.299
_cell_length_c 7.387
_cell_angle_alpha 109.490
_cell_angle_beta 104.439
_cell_angle_gamma 99.723
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrP2(HO5)2
_chemical_formula_sum 'V1 Cr1 ... |
SnAs | Fm-3m | cubic | 3 | null | null | null | null | SnAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Sn(1) is bonded to six equivalent As(1) atoms to form a mixture of edge and corner-sharing SnAs6 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to six equivalent Sn(1) atoms to form a mixture of edge and corne... | SnAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Sn(1) is bonded to six equivalent As(1) atoms to form a mixture of edge and corner-sharing SnAs6 octahedra. The corner-sharing octahedra are not tilted. All Sn(1)-As(1) bond lengths are 2.88 Å. As(1) is bonded to six equivalent Sn(1) ... | [CIF]
data_SnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.069
_cell_length_b 4.069
_cell_length_c 4.069
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnAs
_chemical_formula_sum 'Sn1 As1'
_cell_volume ... |
BaRuFeAs2 | I-4m2 | tetragonal | 3 | null | null | null | null | BaRuFeAs2 crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ru(1) and eight equivalent As(1) atoms. Ru(1) is bonded in a 12-coordinate geometry to four equivalent Ba(1), four equivalent Fe(1), and four equivalent As(1) atoms. Fe(1) is bonded... | BaRuFeAs2 crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ru(1) and eight equivalent As(1) atoms. All Ba(1)-Ru(1) bond lengths are 3.77 Å. All Ba(1)-As(1) bond lengths are 3.47 Å. Ru(1) is bonded in a 12-coordinate geometry to four equival... | [CIF]
data_BaFeAs2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.955
_cell_length_b 6.955
_cell_length_c 6.955
_cell_angle_alpha 145.759
_cell_angle_beta 145.759
_cell_angle_gamma 49.205
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaFeAs2Ru
_chemical_formula_sum 'Ba1 Fe1 As2... |
Na7Mn11O24 | P-1 | triclinic | 3 | null | null | null | null | Na7Mn11O24 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded to one O(1), o... | Na7Mn11O24 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Both Na(1)-O(1) bond lengths are 2.42 Å. Both Na(1)-O... | [CIF]
data_Na7Mn11O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.062
_cell_length_b 8.758
_cell_length_c 10.520
_cell_angle_alpha 113.492
_cell_angle_beta 105.149
_cell_angle_gamma 90.019
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na7Mn11O24
_chemical_formula_sum 'Na7 Mn11... |
MgTbIn | P-62m | hexagonal | 3 | null | null | null | null | MgTbIn crystallizes in the hexagonal P-62m space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent In(1) and two equivalent In(2) atoms. Tb(1) is bonded in a 5-coordinate geometry to one In(2) and four equivalent In(1) atoms. There are two inequivalent In sites. In the first In site, In(2) is bonded i... | MgTbIn crystallizes in the hexagonal P-62m space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent In(1) and two equivalent In(2) atoms. Both Mg(1)-In(1) bond lengths are 2.91 Å. Both Mg(1)-In(2) bond lengths are 2.96 Å. Tb(1) is bonded in a 5-coordinate geometry to one In(2) and four equivalent In(1)... | [CIF]
data_TbMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.519
_cell_length_b 7.519
_cell_length_c 4.672
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMgIn
_chemical_formula_sum 'Tb3 Mg3 In3'
_cell... |
K3Mo2O7Br | P6_3/mmc | hexagonal | 3 | null | null | null | null | K3Mo2O7Br crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to nine equivalent O(1) and one Br(1) atom. In the second K site, K(2) is bonded in a 9-coordinate geometry to six equivalent O(1) and three equivalent Br(1) ... | K3Mo2O7Br crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to nine equivalent O(1) and one Br(1) atom. There are three shorter (2.85 Å) and six longer (3.18 Å) K(1)-O(1) bond lengths. The K(1)-Br(1) bond length is 3.3... | [CIF]
data_K3Mo2BrO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.156
_cell_length_b 6.156
_cell_length_c 15.934
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Mo2BrO7
_chemical_formula_sum 'K6 Mo4 Br2 ... |
MgFe(SbO3)4 | P1 | triclinic | 3 | null | null | null | null | MgFe(SbO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom. There are four inequivalent S... | MgFe(SbO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. The Mg(1)-O(1) bond length is 2.10 Å. The Mg(1)-O(11) bond length is 2.05 Å. The Mg(1)-O(12) bond length is 2.20 Å. The Mg(1)-O(3) bond length is... | [CIF]
data_MgFe(SbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.468
_cell_length_b 10.976
_cell_length_c 9.647
_cell_angle_alpha 28.531
_cell_angle_beta 52.321
_cell_angle_gamma 57.553
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe(SbO3)4
_chemical_formula_sum 'Mg1 Fe1 ... |
ErReB4 | Pbam | orthorhombic | 3 | null | null | null | null | ErReB4 crystallizes in the orthorhombic Pbam space group. Er(1) is bonded in a 18-coordinate geometry to four equivalent Re(1), two equivalent B(2), four equivalent B(1), four equivalent B(3), and four equivalent B(4) atoms. Re(1) is bonded in a 15-coordinate geometry to four equivalent Er(1), one Re(1), two equivalent... | ErReB4 crystallizes in the orthorhombic Pbam space group. Er(1) is bonded in a 18-coordinate geometry to four equivalent Re(1), two equivalent B(2), four equivalent B(1), four equivalent B(3), and four equivalent B(4) atoms. There are a spread of Er(1)-Re(1) bond distances ranging from 3.02-3.10 Å. Both Er(1)-B(2) bond... | [CIF]
data_ErReB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.605
_cell_length_b 5.947
_cell_length_c 11.501
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErReB4
_chemical_formula_sum 'Er4 Re4 B16'
_cell... |
Ba2AlBi3O8 | P4/mmm | tetragonal | 3 | null | null | null | null | Ba2AlBi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to... | Ba2AlBi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All Ba(1)-O(2) bond lengths are 2.94 Å. All Ba(1)-O(3) bond lengths are 3.08 Å. Al(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atom... | [CIF]
data_Ba2AlBi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.312
_cell_length_b 4.312
_cell_length_c 13.633
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2AlBi3O8
_chemical_formula_sum 'Ba2 Al1 Bi... |
(Mg)2LaTiO6 | Fm-3m | cubic | 3 | null | null | null | null | (Mg)2LaTiO6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7439-95-4 atoms inside a LaTiO6 framework. In the LaTiO6 framework, La(1) is bonded to six equivalent O(1) atoms to form LaO6 octahedra that share corners with six equivalen... | (Mg)2LaTiO6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7439-95-4 atoms inside a LaTiO6 framework. In the LaTiO6 framework, La(1) is bonded to six equivalent O(1) atoms to form LaO6 octahedra that share corners with six equivalen... | [CIF]
data_LaMg2TiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.965
_cell_length_b 5.965
_cell_length_c 5.965
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg2TiO6
_chemical_formula_sum 'La1 Mg2 Ti1 O... |
Mg6CdSb | Amm2 | orthorhombic | 3 | null | null | null | null | Mg6CdSb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Cd(1), and two equivalent Sb(1) atoms to form distorted MgMg6Cd2Sb2 cuboctahedra that share corners w... | Mg6CdSb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Cd(1), and two equivalent Sb(1) atoms to form distorted MgMg6Cd2Sb2 cuboctahedra that share corners w... | [CIF]
data_Mg6CdSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.311
_cell_length_b 6.286
_cell_length_c 6.286
_cell_angle_alpha 117.976
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CdSb
_chemical_formula_sum 'Mg6 Cd1 Sb1'
_ce... |
V2CrFe3(PO4)6 | R3 | trigonal | 3 | null | null | null | null | V2CrFe3(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tet... | V2CrFe3(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tet... | [CIF]
data_V2CrFe3(PO4)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.436
_cell_length_b 8.436
_cell_length_c 8.436
_cell_angle_alpha 61.667
_cell_angle_beta 61.667
_cell_angle_gamma 61.667
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CrFe3(PO4)6
_chemical_formula_sum 'V2 Cr... |
Li4Mn2Ni3Sb3O16 | Cm | monoclinic | 3 | null | null | null | null | Li4Mn2Ni3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, corners wi... | Li4Mn2Ni3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, corners wi... | [CIF]
data_Li4Mn2Ni3Sb3O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.075
_cell_length_b 6.075
_cell_length_c 9.698
_cell_angle_alpha 87.529
_cell_angle_beta 87.529
_cell_angle_gamma 60.275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn2Ni3Sb3O16
_chemical_formula_sum 'L... |
KGdPdO3 | C2/m | monoclinic | 3 | null | null | null | null | KGdPdO3 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Gd(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. Pd(1) is bonded in a r... | KGdPdO3 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Both K(1)-O(1) bond lengths are 2.99 Å. There is one shorter (2.95 Å) and one longer (3.08 Å) K(1)-O(3) bond length. There is one shorter (2.65... | [CIF]
data_KGdPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.873
_cell_length_b 6.873
_cell_length_c 7.550
_cell_angle_alpha 76.261
_cell_angle_beta 76.261
_cell_angle_gamma 33.307
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGdPdO3
_chemical_formula_sum 'K2 Gd2 Pd2 O6'
_c... |
LiFe6(OF2)4 | P1 | triclinic | 3 | null | null | null | null | LiFe6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form LiOF5 octahedra that share a cornercorner with one Fe(6)O2F4 octahedra, a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, ... | LiFe6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form LiOF5 octahedra that share a cornercorner with one Fe(6)O2F4 octahedra, a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra, ... | [CIF]
data_LiFe6(OF2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.757
_cell_length_b 5.667
_cell_length_c 5.780
_cell_angle_alpha 69.995
_cell_angle_beta 67.017
_cell_angle_gamma 68.650
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe6(OF2)4
_chemical_formula_sum 'Li1 Fe6 O... |
Sr3CoZnO6 | R-3c | trigonal | 3 | null | null | null | null | Sr3CoZnO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Co(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. Zn(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. O(1) is bonded to four equivalent Sr(1), on... | Sr3CoZnO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are a spread of Sr(1)-O(1) bond distances ranging from 2.54-2.71 Å. Co(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Co(1)-O(1) bond lengths are 1.94 Å. Zn... | [CIF]
data_Sr3ZnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.650
_cell_length_b 6.650
_cell_length_c 6.650
_cell_angle_alpha 92.689
_cell_angle_beta 92.689
_cell_angle_gamma 92.689
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3ZnCoO6
_chemical_formula_sum 'Sr6 Zn2 Co2 O... |
Mg6LaMn | Amm2 | orthorhombic | 3 | null | null | null | null | Mg6LaMn is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent La(1), and two equivalent Mn(1) atoms to form di... | Mg6LaMn is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent La(1), and two equivalent Mn(1) atoms to form di... | [CIF]
data_LaMg6Mn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.116
_cell_length_b 6.630
_cell_length_c 6.644
_cell_angle_alpha 119.931
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg6Mn
_chemical_formula_sum 'La1 Mg6 Mn1'
_ce... |
Ba2PaDyO6 | Fm-3m | cubic | 3 | null | null | null | null | Ba2PaDyO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Pa(1... | Ba2PaDyO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Pa(1... | [CIF]
data_Ba2DyPaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.270
_cell_length_b 6.270
_cell_length_c 6.270
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DyPaO6
_chemical_formula_sum 'Ba2 Dy1 Pa1 O... |
W5P2O19 | P2_1 | monoclinic | 3 | null | null | null | null | W5P2O19 crystallizes in the monoclinic P2_1 space group. There are five inequivalent W sites. In the first W site, W(1) is bonded to one O(12), one O(13), one O(4), one O(8), and two equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with three equivalent W(5)O6... | W5P2O19 crystallizes in the monoclinic P2_1 space group. There are five inequivalent W sites. In the first W site, W(1) is bonded to one O(12), one O(13), one O(4), one O(8), and two equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with three equivalent W(5)O6... | [CIF]
data_P2W5O19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.405
_cell_length_b 6.733
_cell_length_c 21.069
_cell_angle_alpha 83.904
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2W5O19
_chemical_formula_sum 'P4 W10 O38'
_cel... |
SmNdIr2 | Fm-3m | cubic | 3 | null | null | null | null | SmNdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. Ir(1) is bonded in a body-centered cubic geometry to four equivalent Sm(1) ... | SmNdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. All Sm(1)-Ir(1) bond lengths are 3.06 Å. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. All Nd(1)-Ir(1) bond lengths are 3... | [CIF]
data_NdSmIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.989
_cell_length_b 4.989
_cell_length_c 4.989
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSmIr2
_chemical_formula_sum 'Nd1 Sm1 Ir2'
_cel... |
LiCr(CoO3)2 | C2/m | monoclinic | 3 | null | null | null | null | LiCr(CoO3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two ... | LiCr(CoO3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two ... | [CIF]
data_LiCr(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.507
_cell_length_b 6.507
_cell_length_c 5.971
_cell_angle_alpha 75.159
_cell_angle_beta 75.159
_cell_angle_gamma 25.631
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCr(CoO3)2
_chemical_formula_sum 'Li1 Cr1 C... |
Hf3Si2 | P4/mbm | tetragonal | 3 | null | null | null | null | Hf3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded in a square co-planar geometry to four equivalent Si(1) atoms. Si(1) is bonded in a 9-coor... | Hf3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. There are two shorter (2.72 Å) and four longer (2.79 Å) Hf(1)-Si(1) bond lengths. In the second Hf site, Hf(2) is bonded in a squ... | [CIF]
data_Hf3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.663
_cell_length_b 6.990
_cell_length_c 6.990
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Si2
_chemical_formula_sum 'Hf6 Si4'
_cell_volu... |
LiBePO5 | Pna2_1 | orthorhombic | 3 | null | null | null | null | LiBePO5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. Be(1) is bonded to one O(1), one O(2), one O(3), and on... | LiBePO5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bo... | [CIF]
data_LiBePO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.785
_cell_length_b 7.853
_cell_length_c 9.804
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBePO5
_chemical_formula_sum 'Li4 Be4 P4 O20'
_... |
K2NaMgVOF5 | P1 | triclinic | 3 | null | null | null | null | K2NaMgVOF5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms. In the second K site, K(2) is... | K2NaMgVOF5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms. The K(1)-O(1) bond length is ... | [CIF]
data_K2NaMgVOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.197
_cell_length_b 7.826
_cell_length_c 6.200
_cell_angle_alpha 51.218
_cell_angle_beta 55.943
_cell_angle_gamma 51.210
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaMgVOF5
_chemical_formula_sum 'K2 Na1 Mg1 ... |
TmHfF7 | P2_1 | monoclinic | 3 | null | null | null | null | TmHfF7 crystallizes in the monoclinic P2_1 space group. Tm(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. Hf(1) is bonded in an octahedral geometry to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. There are sev... | TmHfF7 crystallizes in the monoclinic P2_1 space group. Tm(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and two equivalent F(1) atoms. The Tm(1)-F(2) bond length is 2.18 Å. The Tm(1)-F(3) bond length is 2.22 Å. The Tm(1)-F(4) bond length is 2.27 Å. The Tm(1)-F(5... | [CIF]
data_TmHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.605
_cell_length_b 5.916
_cell_length_c 8.069
_cell_angle_alpha 102.759
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmHfF7
_chemical_formula_sum 'Tm2 Hf2 F14'
_cell... |
Na2FeO3 | Cmce | orthorhombic | 3 | null | null | null | null | Na2FeO3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(3) and three equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Fe(1)O4 tetrahedra, corners with two equivalent ... | Na2FeO3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(3) and three equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Fe(1)O4 tetrahedra, corners with two equivalent ... | [CIF]
data_Na2FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.557
_cell_length_b 6.135
_cell_length_c 11.146
_cell_angle_alpha 90.002
_cell_angle_beta 90.000
_cell_angle_gamma 116.938
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2FeO3
_chemical_formula_sum 'Na8 Fe4 O12'
_c... |
BaSrCeSbO6 | F-43m | cubic | 3 | null | null | null | null | BaSrCeSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(... | BaSrCeSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(... | [CIF]
data_BaSrCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.110
_cell_length_b 6.110
_cell_length_c 6.110
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCeSbO6
_chemical_formula_sum 'Ba1 Sr1 Ce1... |
Li2Cr2O7 | P2_1/c | monoclinic | 3 | null | null | null | null | Li2Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(6... | Li2Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(5), and one O(6) atom. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(3) bond length is 2.33 Å. The Li(1)-O(5) bond ... | [CIF]
data_Li2Cr2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.322
_cell_length_b 6.108
_cell_length_c 13.941
_cell_angle_alpha 72.842
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr2O7
_chemical_formula_sum 'Li8 Cr8 O28'
_... |
EuCd2In | Fm-3m | cubic | 3 | null | null | null | null | EuCd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. Eu(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cd(1) and six equivalent In(1) atoms. Cd(1) is bonded in a body-centered cubic geometry to four equivalent Eu(1) and four equivalent In(1) atoms. In(1) is bonded... | EuCd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. Eu(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Cd(1) and six equivalent In(1) atoms. All Eu(1)-Cd(1) bond lengths are 3.19 Å. All Eu(1)-In(1) bond lengths are 3.68 Å. Cd(1) is bonded in a body-centered cubic ... | [CIF]
data_EuCd2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.207
_cell_length_b 5.207
_cell_length_c 5.207
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCd2In
_chemical_formula_sum 'Eu1 Cd2 In1'
_cel... |
Mg5Ga2 | C2/c | monoclinic | 3 | null | null | null | null | Mg5Ga2 crystallizes in the monoclinic C2/c space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to four equivalent Ga(1) atoms. In the second Mg site, Mg(2) is bonded to four equivalent Ga(1) atoms to form distorted edge-sharing MgGa4 tetrahedra. In the thi... | Mg5Ga2 crystallizes in the monoclinic C2/c space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to four equivalent Ga(1) atoms. There are a spread of Mg(1)-Ga(1) bond distances ranging from 2.76-3.09 Å. In the second Mg site, Mg(2) is bonded to four equival... | [CIF]
data_Mg5Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.975
_cell_length_b 6.971
_cell_length_c 8.164
_cell_angle_alpha 115.232
_cell_angle_beta 111.464
_cell_angle_gamma 89.977
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ga2
_chemical_formula_sum 'Mg10 Ga4'
_cell_v... |
Tc7B3 | P6_3mc | hexagonal | 3 | null | null | null | null | Tc7B3 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a distorted L-shaped geometry to two equivalent B(1) atoms. In the second Tc site, Tc(3) is bonded in a 3-coordinate geometry to three equivalent B(1) atoms. In the third Tc site, Tc(2... | Tc7B3 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a distorted L-shaped geometry to two equivalent B(1) atoms. Both Tc(1)-B(1) bond lengths are 2.23 Å. In the second Tc site, Tc(3) is bonded in a 3-coordinate geometry to three equivale... | [CIF]
data_Tc7B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.467
_cell_length_b 7.467
_cell_length_c 4.830
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc7B3
_chemical_formula_sum 'Tc14 B6'
_cell_volum... |
Pr5B2C5 | P4/ncc | tetragonal | 3 | null | null | null | null | Pr5B2C5 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 7-coordinate geometry to two equivalent B(1), one C(2), and four equivalent C(1) atoms. In the second Pr site, Pr(2) is bonded to two equivalent C(2) and four equivalent C(1) atoms ... | Pr5B2C5 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 7-coordinate geometry to two equivalent B(1), one C(2), and four equivalent C(1) atoms. There is one shorter (2.76 Å) and one longer (2.96 Å) Pr(1)-B(1) bond length. The Pr(1)-C(2) ... | [CIF]
data_Pr5B2C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.682
_cell_length_b 8.682
_cell_length_c 11.089
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5B2C5
_chemical_formula_sum 'Pr20 B8 C20'
_ce... |
MgTi5NbO12 | P-1 | triclinic | 3 | null | null | null | null | MgTi5NbO12 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MgO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahed... | MgTi5NbO12 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MgO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahed... | [CIF]
data_MgTi5NbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.709
_cell_length_b 5.665
_cell_length_c 5.842
_cell_angle_alpha 72.267
_cell_angle_beta 66.556
_cell_angle_gamma 68.715
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi5NbO12
_chemical_formula_sum 'Mg1 Ti5 Nb1... |
MgCr3(SO4)6 | P1 | triclinic | 3 | null | null | null | null | MgCr3(SO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one O(6), one O(7), and one O(9) atom. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form CrO6 octahedra th... | MgCr3(SO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one O(6), one O(7), and one O(9) atom. The Mg(1)-O(6) bond length is 1.97 Å. The Mg(1)-O(7) bond length is 1.97 Å. The Mg(1)-O(9) bond length is 1.97 Å. There are three inequivalent Cr sites. In the first Cr site, Cr... | [CIF]
data_MgCr3(SO4)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.715
_cell_length_b 8.715
_cell_length_c 8.718
_cell_angle_alpha 57.675
_cell_angle_beta 57.674
_cell_angle_gamma 57.679
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCr3(SO4)6
_chemical_formula_sum 'Mg1 Cr3 S... |
ThGe2 | I4_1/amd | tetragonal | 3 | null | null | null | null | ThGe2 crystallizes in the tetragonal I4_1/amd space group. Th(1) is bonded to twelve equivalent Ge(1) atoms to form a mixture of distorted edge and face-sharing ThGe12 cuboctahedra. Ge(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Ge(1) atoms. | ThGe2 crystallizes in the tetragonal I4_1/amd space group. Th(1) is bonded to twelve equivalent Ge(1) atoms to form a mixture of distorted edge and face-sharing ThGe12 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.51 Å) Th(1)-Ge(1) bond lengths. Ge(1) is bonded in a 9-coordinate geometry to six equi... | [CIF]
data_ThGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.069
_cell_length_b 4.069
_cell_length_c 8.882
_cell_angle_alpha 103.242
_cell_angle_beta 103.242
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGe2
_chemical_formula_sum 'Th2 Ge4'
_cell_volu... |
ZrSn | Pnma | orthorhombic | 3 | null | null | null | null | ZrSn crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 8-coordinate geometry to eight equivalent Sn(1) atoms. Sn(1) is bonded in a 8-coordinate geometry to eight equivalent Zr(1) atoms. | ZrSn crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 8-coordinate geometry to eight equivalent Sn(1) atoms. There are a spread of Zr(1)-Sn(1) bond distances ranging from 2.99-3.27 Å. Sn(1) is bonded in a 8-coordinate geometry to eight equivalent Zr(1) atoms. | [CIF]
data_ZrSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.263
_cell_length_b 5.803
_cell_length_c 5.972
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSn
_chemical_formula_sum 'Zr4 Sn4'
_cell_volume ... |
K3Na | Fm-3m | cubic | 3 | null | null | null | null | K3Na is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to four equivalent K(2) and four equivalent Na(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic g... | K3Na is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to four equivalent K(2) and four equivalent Na(1) atoms. All K(1)-K(2) bond lengths are 4.39 Å. All K(1)-Na(1) bond leng... | [CIF]
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.174
_cell_length_b 7.174
_cell_length_c 7.174
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na
_chemical_formula_sum 'K3 Na1'
_cell_volume ... |
YSb(PbO3)2 | C2/c | monoclinic | 3 | null | null | null | null | YSb(PbO3)2 crystallizes in the monoclinic C2/c space group. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. Pb(1) is bonded in a 4-coordi... | YSb(PbO3)2 crystallizes in the monoclinic C2/c space group. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. Both Y(1)-O(1) bond lengths a... | [CIF]
data_YSb(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.967
_cell_length_b 5.967
_cell_length_c 10.312
_cell_angle_alpha 73.721
_cell_angle_beta 73.721
_cell_angle_gamma 59.668
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSb(PbO3)2
_chemical_formula_sum 'Y2 Sb2 Pb4... |
TaWFe4 | P-3m1 | trigonal | 3 | null | null | null | null | TaWFe4 crystallizes in the trigonal P-3m1 space group. Ta(1) is bonded in a 16-coordinate geometry to three equivalent Ta(1), one W(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. W(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent W(1), three equivalent Fe(2), and nine equivalent Fe(... | TaWFe4 crystallizes in the trigonal P-3m1 space group. Ta(1) is bonded in a 16-coordinate geometry to three equivalent Ta(1), one W(1), three equivalent Fe(1), and nine equivalent Fe(3) atoms. All Ta(1)-Ta(1) bond lengths are 3.01 Å. The Ta(1)-W(1) bond length is 2.97 Å. All Ta(1)-Fe(1) bond lengths are 2.82 Å. There a... | [CIF]
data_TaFe4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.770
_cell_length_b 4.770
_cell_length_c 7.898
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.998
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaFe4W
_chemical_formula_sum 'Ta2 Fe8 W2'
_cell_... |
Ta4AlN3 | P6_3/mmc | hexagonal | 3 | null | null | null | null | Ta4AlN3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN6 pentagonal pyramids. In the second ... | Ta4AlN3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN6 pentagonal pyramids. All Ta(1)-N(1)... | [CIF]
data_Ta4AlN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.975
_cell_length_b 2.975
_cell_length_c 25.781
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4AlN3
_chemical_formula_sum 'Ta8 Al2 N6'
_ce... |
Li3FeNi3O8 | P1 | triclinic | 3 | null | null | null | null | Li3FeNi3O8 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(14), one O(15), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equiva... | Li3FeNi3O8 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(14), one O(15), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equiva... | [CIF]
data_Li3FeNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.776
_cell_length_b 5.781
_cell_length_c 9.429
_cell_angle_alpha 89.740
_cell_angle_beta 89.923
_cell_angle_gamma 60.050
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeNi3O8
_chemical_formula_sum 'Li6 Fe2 Ni6... |
Li3Ni(BO2)5 | P-1 | triclinic | 3 | null | null | null | null | Li3Ni(BO2)5 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), and o... | Li3Ni(BO2)5 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(7), and one O(9) atom. The Li(1)-O(3) bond length is 2.27 Å. The Li(1)-O(5) bond length is 2.23 Å. The Li(1)-O(7) bond length is... | [CIF]
data_Li3Ni(BO2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.889
_cell_length_b 7.071
_cell_length_c 9.292
_cell_angle_alpha 79.997
_cell_angle_beta 68.644
_cell_angle_gamma 61.593
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ni(BO2)5
_chemical_formula_sum 'Li6 Ni2 B... |
KYbO2 | R-3m | trigonal | 3 | null | null | null | null | KYbO2 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 Yb(1)O6 octahedra, edges with six equivalent K(1)O6 octahedra, and edges with six equivalent Yb(1)O6 octahedra. The c... | KYbO2 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 Yb(1)O6 octahedra, edges with six equivalent K(1)O6 octahedra, and edges with six equivalent Yb(1)O6 octahedra. The c... | [CIF]
data_KYbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.454
_cell_length_b 6.454
_cell_length_c 6.454
_cell_angle_alpha 31.497
_cell_angle_beta 31.497
_cell_angle_gamma 31.497
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYbO2
_chemical_formula_sum 'K1 Yb1 O2'
_cell_volu... |
CePd | Cmcm | orthorhombic | 3 | null | null | null | null | CePd crystallizes in the orthorhombic Cmcm space group. Ce(1) is bonded in a 7-coordinate geometry to seven equivalent Pd(1) atoms. Pd(1) is bonded in a 7-coordinate geometry to seven equivalent Ce(1) atoms. | CePd crystallizes in the orthorhombic Cmcm space group. Ce(1) is bonded in a 7-coordinate geometry to seven equivalent Pd(1) atoms. There are a spread of Ce(1)-Pd(1) bond distances ranging from 3.04-3.16 Å. Pd(1) is bonded in a 7-coordinate geometry to seven equivalent Ce(1) atoms. | [CIF]
data_CePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.880
_cell_length_b 4.549
_cell_length_c 5.900
_cell_angle_alpha 90.000
_cell_angle_beta 70.803
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePd
_chemical_formula_sum 'Ce2 Pd2'
_cell_volume ... |
K8Sb2Te | I-4m2 | tetragonal | 3 | null | null | null | null | K8Sb2Te crystallizes in the tetragonal I-4m2 space group. K(1) is bonded in a trigonal non-coplanar geometry to one Sb(1), one Sb(2), and one Te(1) atom. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. In the second Sb site, S... | K8Sb2Te crystallizes in the tetragonal I-4m2 space group. K(1) is bonded in a trigonal non-coplanar geometry to one Sb(1), one Sb(2), and one Te(1) atom. The K(1)-Sb(1) bond length is 3.56 Å. The K(1)-Sb(2) bond length is 3.56 Å. The K(1)-Te(1) bond length is 3.59 Å. There are four inequivalent Sb sites. In the first S... | [CIF]
data_K8Sb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.356
_cell_length_b 10.356
_cell_length_c 10.356
_cell_angle_alpha 132.010
_cell_angle_beta 132.010
_cell_angle_gamma 70.213
_symmetry_Int_Tables_number 1
_chemical_formula_structural K8Sb2Te
_chemical_formula_sum 'K8 Sb2 Te1'
... |
Li3Eu | P6_3/mmc | hexagonal | 3 | null | null | null | null | Li3Eu crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a 10-coordinate geometry to six equivalent Li(1) and four equivalent Eu(1) atoms. Eu(1) is bonded to twelve equivalent Li(1) atoms to form a mixture of corner and face-sharing EuLi12 cuboctahedra. | Li3Eu crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a 10-coordinate geometry to six equivalent Li(1) and four equivalent Eu(1) atoms. There are two shorter (3.02 Å) and four longer (3.21 Å) Li(1)-Li(1) bond lengths. There are two shorter (3.47 Å) and two longer (3.52 Å) Li(1)-Eu(1) bond lengths... | [CIF]
data_Li3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.924
_cell_length_b 6.924
_cell_length_c 5.391
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Eu
_chemical_formula_sum 'Li6 Eu2'
_cell_volum... |
NdFe4Sb12 | Im-3 | cubic | 3 | null | null | null | null | NdFe4Sb12 crystallizes in the cubic Im-3 space group. Nd(1) is bonded to twelve equivalent Sb(1) atoms to form NdSb12 cuboctahedra that share faces with eight equivalent Fe(1)Sb6 octahedra. Fe(1) is bonded to six equivalent Sb(1) atoms to form FeSb6 octahedra that share corners with six equivalent Fe(1)Sb6 octahedra an... | NdFe4Sb12 crystallizes in the cubic Im-3 space group. Nd(1) is bonded to twelve equivalent Sb(1) atoms to form NdSb12 cuboctahedra that share faces with eight equivalent Fe(1)Sb6 octahedra. All Nd(1)-Sb(1) bond lengths are 3.40 Å. Fe(1) is bonded to six equivalent Sb(1) atoms to form FeSb6 octahedra that share corners ... | [CIF]
data_Nd(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.911
_cell_length_b 7.911
_cell_length_c 7.911
_cell_angle_alpha 109.472
_cell_angle_beta 109.472
_cell_angle_gamma 109.471
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(FeSb3)4
_chemical_formula_sum 'Nd1 Fe4 ... |
NaMgH4SO6F | P2_1/m | monoclinic | 3 | null | null | null | null | NaMgH4SO6F crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent S(1)O4 tetrahedra, and edges with t... | NaMgH4SO6F crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent S(1)O4 tetrahedra, and edges with t... | [CIF]
data_NaMgH4SO6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.265
_cell_length_b 5.753
_cell_length_c 7.272
_cell_angle_alpha 67.554
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMgH4SO6F
_chemical_formula_sum 'Na2 Mg2 H8 ... |
NaCaMgFe(SiO3)4 | C2 | monoclinic | 3 | null | null | null | null | NaCaMgFe(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent... | NaCaMgFe(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Both Na(1)-O(1) bond lengths are 2.55 Å. Both Na(1)-O(2) bond lengths are 2.86 Å.... | [CIF]
data_NaCaMgFe(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.339
_cell_length_b 6.659
_cell_length_c 6.660
_cell_angle_alpha 84.746
_cell_angle_beta 77.580
_cell_angle_gamma 77.578
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaMgFe(SiO3)4
_chemical_formula_sum 'N... |
Rb3NpO9 | C2/c | monoclinic | 3 | null | null | null | null | Rb3NpO9 crystallizes in the monoclinic C2/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent O(... | Rb3NpO9 crystallizes in the monoclinic C2/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms. The Rb(1)-O(1) bond length is 3.19 Å. The Rb(1)-O(2) bond length is 2.78 Å. There is o... | [CIF]
data_Rb3NpO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.122
_cell_length_b 8.122
_cell_length_c 7.639
_cell_angle_alpha 83.042
_cell_angle_beta 83.042
_cell_angle_gamma 85.839
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3NpO9
_chemical_formula_sum 'Rb6 Np2 O18'
_cel... |
BaCaEuSbO6 | F-43m | cubic | 3 | null | null | null | null | BaCaEuSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Ca(... | BaCaEuSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Ca(... | [CIF]
data_BaCaEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.977
_cell_length_b 5.977
_cell_length_c 5.977
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaEuSbO6
_chemical_formula_sum 'Ba1 Ca1 Eu1... |
Pb5F8 | Cm | monoclinic | 3 | null | null | null | null | Pb5F8 crystallizes in the monoclinic Cm space group. There are ten inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one F(12), one F(2), one F(7), two equivalent F(16), and two equivalent F(6) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to two equiv... | Pb5F8 crystallizes in the monoclinic Cm space group. There are ten inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one F(12), one F(2), one F(7), two equivalent F(16), and two equivalent F(6) atoms. The Pb(1)-F(12) bond length is 2.54 Å. The Pb(1)-F(2) bond length is 2.58 Å. T... | [CIF]
data_Pb5F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.999
_cell_length_b 10.999
_cell_length_c 12.091
_cell_angle_alpha 73.587
_cell_angle_beta 73.587
_cell_angle_gamma 21.913
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb5F8
_chemical_formula_sum 'Pb10 F16'
_cell_vo... |
CdCuP2O7 | C2 | monoclinic | 3 | null | null | null | null | CdCuP2O7 crystallizes in the monoclinic C2 space group. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Cd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted CdO6 octahedra that share corners wi... | CdCuP2O7 crystallizes in the monoclinic C2 space group. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Both Cu(1)-O(1) bond lengths are 2.53 Å. Both Cu(1)-O(3) bond lengths are 2.05 Å. Both Cu(1)-O(4) bond lengths are 2.10 Å. Cd(1) is bonded to two... | [CIF]
data_CdCuP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.573
_cell_length_b 5.573
_cell_length_c 4.618
_cell_angle_alpha 79.707
_cell_angle_beta 79.707
_cell_angle_gamma 102.890
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCuP2O7
_chemical_formula_sum 'Cd1 Cu1 P2 O7'... |
Sc(VGe)5 | C2/m | monoclinic | 3 | null | null | null | null | Sc(VGe)5 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded in a 7-coordinate geometry to one Ge(1), one Ge(5), two equivalent Ge(3), and three equivalent Ge(4) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to one Ge(4), two equivalent Ge(1), tw... | Sc(VGe)5 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded in a 7-coordinate geometry to one Ge(1), one Ge(5), two equivalent Ge(3), and three equivalent Ge(4) atoms. The Sc(1)-Ge(1) bond length is 2.66 Å. The Sc(1)-Ge(5) bond length is 2.74 Å. Both Sc(1)-Ge(3) bond lengths are 2.83 Å. There is one short... | [CIF]
data_Sc(VGe)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.087
_cell_length_b 7.771
_cell_length_c 9.485
_cell_angle_alpha 65.762
_cell_angle_beta 74.445
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(VGe)5
_chemical_formula_sum 'Sc2 V10 Ge10'
_... |
Ho(MnGa)6 | Fmmm | orthorhombic | 3 | null | null | null | null | Ho(MnGa)6 crystallizes in the orthorhombic Fmmm space group. Ho(1) is bonded in a 20-coordinate geometry to four equivalent Mn(1), four equivalent Mn(2), four equivalent Ga(2), and eight equivalent Ga(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 12-coordinate geometry to two... | Ho(MnGa)6 crystallizes in the orthorhombic Fmmm space group. Ho(1) is bonded in a 20-coordinate geometry to four equivalent Mn(1), four equivalent Mn(2), four equivalent Ga(2), and eight equivalent Ga(1) atoms. All Ho(1)-Mn(1) bond lengths are 3.36 Å. All Ho(1)-Mn(2) bond lengths are 3.17 Å. All Ho(1)-Ga(2) bond length... | [CIF]
data_Ho(MnGa)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.942
_cell_length_b 6.825
_cell_length_c 6.710
_cell_angle_alpha 82.689
_cell_angle_beta 49.207
_cell_angle_gamma 48.104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(MnGa)6
_chemical_formula_sum 'Ho1 Mn6 Ga6'
... |
NdPt | Pnma | orthorhombic | 3 | null | null | null | null | NdPt crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 7-coordinate geometry to seven equivalent Pt(1) atoms. Pt(1) is bonded in a 7-coordinate geometry to seven equivalent Nd(1) atoms. | NdPt crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 7-coordinate geometry to seven equivalent Pt(1) atoms. There are a spread of Nd(1)-Pt(1) bond distances ranging from 2.95-3.13 Å. Pt(1) is bonded in a 7-coordinate geometry to seven equivalent Nd(1) atoms. | [CIF]
data_NdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.599
_cell_length_b 5.704
_cell_length_c 7.343
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPt
_chemical_formula_sum 'Nd4 Pt4'
_cell_volume ... |
NaH6TeO6F | R3 | trigonal | 3 | null | null | null | null | NaH6TeO6F crystallizes in the trigonal R3 space group. Na(1) is bonded in a 7-coordinate geometry to three equivalent O(1), three equivalent O(2), and one F(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded i... | NaH6TeO6F crystallizes in the trigonal R3 space group. Na(1) is bonded in a 7-coordinate geometry to three equivalent O(1), three equivalent O(2), and one F(1) atom. All Na(1)-O(1) bond lengths are 2.39 Å. All Na(1)-O(2) bond lengths are 2.66 Å. The Na(1)-F(1) bond length is 2.42 Å. There are two inequivalent H sites. ... | [CIF]
data_NaTeH6O6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.709
_cell_length_b 5.709
_cell_length_c 5.709
_cell_angle_alpha 64.624
_cell_angle_beta 64.624
_cell_angle_gamma 64.624
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTeH6O6F
_chemical_formula_sum 'Na1 Te1 H6 O6... |
Th2BiTe2 | P4/mmm | tetragonal | 0 | null | null | null | null | Th2BiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Th2BiTe2 cluster. Th(1) is bonded in a distorted linear geometry to one Bi(1) and one Te(1) atom. Bi(1) is bonded in a distorted linear geometry to two equivalent Th(1) atoms. Te(1) is bonded in a distorted... | Th2BiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Th2BiTe2 cluster. Th(1) is bonded in a distorted linear geometry to one Bi(1) and one Te(1) atom. The Th(1)-Bi(1) bond length is 3.24 Å. The Th(1)-Te(1) bond length is 3.03 Å. Bi(1) is bonded in a distorted... | [CIF]
data_Th2BiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.299
_cell_length_b 3.299
_cell_length_c 17.295
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2BiTe2
_chemical_formula_sum 'Th2 Bi1 Te2'
_... |
Tb2(Pt3Ge)3 | C2/c | monoclinic | 3 | null | null | null | null | Tb2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. Tb(1) is bonded in a 11-coordinate geometry to one Pt(1), two equivalent Pt(4), two equivalent Pt(5), three equivalent Pt(2), three equivalent Pt(3), and four equivalent Ge(1) atoms. There are five inequivalent Pt sites. In the first Pt site, Pt(1) is bonded ... | Tb2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. Tb(1) is bonded in a 11-coordinate geometry to one Pt(1), two equivalent Pt(4), two equivalent Pt(5), three equivalent Pt(2), three equivalent Pt(3), and four equivalent Ge(1) atoms. The Tb(1)-Pt(1) bond length is 3.15 Å. There is one shorter (3.11 Å) and one... | [CIF]
data_Tb2(GePt3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.762
_cell_length_b 7.762
_cell_length_c 10.079
_cell_angle_alpha 67.071
_cell_angle_beta 67.071
_cell_angle_gamma 60.247
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2(GePt3)3
_chemical_formula_sum 'Tb4 Ge6 ... |
SrMg14Ce | Amm2 | orthorhombic | 3 | null | null | null | null | SrMg14Ce crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Ce(1) atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg10 cuboctahedra, corners with six equivalent Sr(1)Ce2Mg10 cuboct... | SrMg14Ce crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Ce(1) atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg10 cuboctahedra, corners with six equivalent Sr(1)Ce2Mg10 cuboct... | [CIF]
data_SrCeMg14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.617
_cell_length_b 6.617
_cell_length_c 10.728
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 115.444
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCeMg14
_chemical_formula_sum 'Sr1 Ce1 Mg14'... |
NaClO2 | C2/c | monoclinic | 3 | null | null | null | null | NaClO2 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. O(1) is bonded in a distorted see-saw-like geometry to three equivalent Na(1) and one Cl(1) atom. Cl(1) is bonded in a water-like geometry to two equivalent O(1) atoms. | NaClO2 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are a spread of Na(1)-O(1) bond distances ranging from 2.44-2.58 Å. O(1) is bonded in a distorted see-saw-like geometry to three equivalent Na(1) and one Cl(1) atom. The O(1)-Cl(1) bond... | [CIF]
data_NaClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.676
_cell_length_b 4.676
_cell_length_c 6.538
_cell_angle_alpha 71.559
_cell_angle_beta 71.559
_cell_angle_gamma 89.606
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaClO2
_chemical_formula_sum 'Na2 Cl2 O4'
_cell_v... |
LiMn9CdO10 | P1 | triclinic | 3 | null | null | null | null | LiMn9CdO10 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(4), one Mn(7), one O(10), one O(2), one O(4), and one O(7) atom. There are nine inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one Li(1), one O(10), one O(... | LiMn9CdO10 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(4), one Mn(7), one O(10), one O(2), one O(4), and one O(7) atom. The Li(1)-Mn(1) bond length is 2.31 Å. The Li(1)-Mn(4) bond length is 2.34 Å. The Li(1)-Mn(7) bond length is 2.34 Å. The Li(1)-O(10) b... | [CIF]
data_LiMn9CdO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.642
_cell_length_b 8.789
_cell_length_c 5.646
_cell_angle_alpha 70.245
_cell_angle_beta 109.290
_cell_angle_gamma 96.650
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn9CdO10
_chemical_formula_sum 'Li1 Mn9 Cd... |
Th2Au3Al4Si2 | Cmmm | orthorhombic | 3 | null | null | null | null | Th2Au3Al4Si2 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 14-coordinate geometry to four equivalent Au(1), two equivalent Al(1), two equivalent Al(2), and six equivalent Si(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 9-coordinate geometry to four ... | Th2Au3Al4Si2 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 14-coordinate geometry to four equivalent Au(1), two equivalent Al(1), two equivalent Al(2), and six equivalent Si(1) atoms. All Th(1)-Au(1) bond lengths are 3.32 Å. Both Th(1)-Al(1) bond lengths are 3.49 Å. Both Th(1)-Al(2) bond lengt... | [CIF]
data_Th2Al4Si2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.074
_cell_length_b 12.074
_cell_length_c 4.287
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 159.376
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Al4Si2Au3
_chemical_formula_sum 'Th2 ... |
MgTiZn(BiO3)2 | Amm2 | orthorhombic | 3 | null | null | null | null | MgTiZn(BiO3)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Ti(1)O4 tetrahedra and an edgeedge with one Ti(1)O4 tetrahedra. Ti(1) is bonded to two equivalent O(2) and two e... | MgTiZn(BiO3)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Ti(1)O4 tetrahedra and an edgeedge with one Ti(1)O4 tetrahedra. Both Mg(1)-O(2) bond lengths are 1.93 Å. Both Mg... | [CIF]
data_MgTiZn(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.646
_cell_length_b 5.646
_cell_length_c 6.638
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 110.636
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiZn(BiO3)2
_chemical_formula_sum 'Mg1 ... |
(N2)2(GeF6)2O2 | Fm-3m | cubic | 0 | null | null | null | null | (N2)2(GeF6)2O2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms, four water atoms, and four GeF6 clusters. In each GeF6 cluster, Ge(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. F(1) is bonded in a single-... | (N2)2(GeF6)2O2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms, four water atoms, and four GeF6 clusters. In each GeF6 cluster, Ge(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. All Ge(1)-F(1) bond lengths... | [CIF]
data_GeN2OF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.797
_cell_length_b 5.797
_cell_length_c 5.797
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeN2OF6
_chemical_formula_sum 'Ge1 N2 O1 F6'
_ce... |
Ag(AgF4)2 | P2_1/c | monoclinic | 3 | null | null | null | null | Ag(AgF4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. In the second Ag site, Ag(2) is bonded in a distorted octahedral geometry to two equivalent F... | Ag(AgF4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. The Ag(1)-F(1) bond length is 1.96 Å. The Ag(1)-F(2) bond length is 1.93 Å. The Ag(1)-F(3) bo... | [CIF]
data_Ag3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.906
_cell_length_b 5.430
_cell_length_c 11.112
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 96.298
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3F8
_chemical_formula_sum 'Ag6 F16'
_cell_volum... |
CaPrHfCrO6 | F-43m | cubic | 3 | null | null | null | null | CaPrHfCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Pr(1)O12 cuboctahedra, faces with four equivalent Hf(... | CaPrHfCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Pr(1)O12 cuboctahedra, faces with four equivalent Hf(... | [CIF]
data_CaPrHfCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.651
_cell_length_b 5.651
_cell_length_c 5.651
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPrHfCrO6
_chemical_formula_sum 'Ca1 Pr1 Hf1... |
LiVSn3(PO4)6 | R3 | trigonal | 3 | null | null | null | null | LiVSn3(PO4)6 crystallizes in the trigonal R3 space group. Li(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(6) atoms. V(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetra... | LiVSn3(PO4)6 crystallizes in the trigonal R3 space group. Li(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(2) and three equivalent O(6) atoms. All Li(1)-O(2) bond lengths are 2.46 Å. All Li(1)-O(6) bond lengths are 2.48 Å. V(1) is bonded to three equivalent O(4) and three equivalent O(6) a... | [CIF]
data_LiVSn3(PO4)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.905
_cell_length_b 8.905
_cell_length_c 8.905
_cell_angle_alpha 58.577
_cell_angle_beta 58.577
_cell_angle_gamma 58.577
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVSn3(PO4)6
_chemical_formula_sum 'Li1 V1 ... |
SmRe3 | Fm-3m | cubic | 3 | null | null | null | null | SmRe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Sm(1) is bonded in a distorted body-centered cubic geometry to six equivalent Re(2) and eight equivalent Re(1) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to four equivalent Sm(1) and fou... | SmRe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Sm(1) is bonded in a distorted body-centered cubic geometry to six equivalent Re(2) and eight equivalent Re(1) atoms. All Sm(1)-Re(2) bond lengths are 3.27 Å. All Sm(1)-Re(1) bond lengths are 2.83 Å. There are two inequivalen... | [CIF]
data_SmRe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.620
_cell_length_b 4.620
_cell_length_c 4.620
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmRe3
_chemical_formula_sum 'Sm1 Re3'
_cell_volume... |
ZrBiO4 | I4_1/a | tetragonal | 3 | null | null | null | null | ZrBiO4 crystallizes in the tetragonal I4_1/a space group. Zr(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. Bi(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. O(1) is bonded to two equivalent Zr(1) and two equivalent Bi(1) atoms to form a mixture ... | ZrBiO4 crystallizes in the tetragonal I4_1/a space group. Zr(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. There are four shorter (2.10 Å) and four longer (2.48 Å) Zr(1)-O(1) bond lengths. Bi(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There ... | [CIF]
data_ZrBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.598
_cell_length_b 6.598
_cell_length_c 6.598
_cell_angle_alpha 132.391
_cell_angle_beta 132.391
_cell_angle_gamma 69.612
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBiO4
_chemical_formula_sum 'Zr2 Bi2 O8'
_cell... |
Mg14LaBO16 | Pmmm | orthorhombic | 3 | null | null | null | null | Mg14LaBO16 crystallizes in the orthorhombic Pmmm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivale... | Mg14LaBO16 crystallizes in the orthorhombic Pmmm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivale... | [CIF]
data_LaMg14BO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.752
_cell_length_b 8.793
_cell_length_c 4.383
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg14BO16
_chemical_formula_sum 'La1 Mg14 B1... |
Li8Cr3SbO12 | P2 | monoclinic | 3 | null | null | null | null | Li8Cr3SbO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(7... | Li8Cr3SbO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(7... | [CIF]
data_Li8Cr3SbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.545
_cell_length_b 5.017
_cell_length_c 5.048
_cell_angle_alpha 89.437
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8Cr3SbO12
_chemical_formula_sum 'Li8 Cr3 S... |
MgZn5 | Amm2 | orthorhombic | 3 | null | null | null | null | MgZn5 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent Mg(1), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(5), and four equivalent Zn(2) atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Zn10 cuboctahedra, corners with six ... | MgZn5 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent Mg(1), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(5), and four equivalent Zn(2) atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Zn10 cuboctahedra, corners with six ... | [CIF]
data_MgZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.314
_cell_length_b 7.314
_cell_length_c 4.486
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 157.712
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn5
_chemical_formula_sum 'Mg1 Zn5'
_cell_volum... |
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