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 |
|---|---|---|---|---|---|---|---|---|---|---|
Ca3GaN3 | P6_3/m | hexagonal | 3 | null | null | null | null | Ca3GaN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. Ga(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ca(1) and one Ga(1) ato... | Ca3GaN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca(1)-N(1) bond distances ranging from 2.41-2.58 Å. Ga(1) is bonded in a trigonal planar geometry to three equiva... | [CIF]
data_Ca3GaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.173
_cell_length_b 7.173
_cell_length_c 5.065
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3GaN3
_chemical_formula_sum 'Ca6 Ga2 N6'
_cel... |
MgEuTl2 | Fm-3m | cubic | 3 | null | null | null | null | MgEuTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Eu(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) ... | MgEuTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Mg(1)-Tl(1) bond lengths are 3.28 Å. Eu(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Eu(1)-Tl(1) bond lengths are 3... | [CIF]
data_EuMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.351
_cell_length_b 5.351
_cell_length_c 5.351
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMgTl2
_chemical_formula_sum 'Eu1 Mg1 Tl2'
_cel... |
Sr3Ti3N5 | P-1 | triclinic | 3 | null | null | null | null | Sr3Ti3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), one N(4... | Sr3Ti3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. The Sr(1)-N(3) bond length is 2.61 Å. The Sr(1)-N(4) bond length is 2.77 Å. The Sr(1)-N(5) bond ... | [CIF]
data_Sr3Ti3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.972
_cell_length_b 7.951
_cell_length_c 8.704
_cell_angle_alpha 109.800
_cell_angle_beta 103.939
_cell_angle_gamma 101.537
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ti3N5
_chemical_formula_sum 'Sr6 Ti6 N10'... |
Cs2Mn(OCl2)2 | P-1 | triclinic | 3 | null | null | null | null | Cs2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent Cl(1), and four equivalent Cl(2) atoms. Mn(1) is bonded in a distorted octahedral geometry to two equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. O(1) is... | Cs2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent Cl(1), and four equivalent Cl(2) atoms. There is one shorter (3.26 Å) and one longer (3.76 Å) Cs(1)-O(1) bond length. There are a spread of Cs(1)-Cl(1) bond distances ranging f... | [CIF]
data_Cs2Mn(Cl2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.159
_cell_length_b 7.096
_cell_length_c 7.129
_cell_angle_alpha 118.691
_cell_angle_beta 92.952
_cell_angle_gamma 92.808
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Mn(Cl2O)2
_chemical_formula_sum 'Cs2 Mn... |
Ni2Ge | Pnma | orthorhombic | 3 | null | null | null | null | Ni2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to six equivalent Ni(2) and five equivalent Ge(1) atoms. In the second Ni site, Ni(2) is bonded in a 13-coordinate geometry to two eq... | Ni2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to six equivalent Ni(2) and five equivalent Ge(1) atoms. There are a spread of Ni(1)-Ni(2) bond distances ranging from 2.61-2.76 Å. T... | [CIF]
data_Ni2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.788
_cell_length_b 5.096
_cell_length_c 7.179
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2Ge
_chemical_formula_sum 'Ni8 Ge4'
_cell_volume... |
Na5MgBiO5 | P1 | triclinic | 3 | null | null | null | null | Na5MgBiO5 crystallizes in the triclinic P1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(5) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), a... | Na5MgBiO5 crystallizes in the triclinic P1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(5) atom. The Na(1)-O(1) bond length is 2.52 Å. The Na(1)-O(2) bond length is 2.31 Å. The Na(1)-O(5) bond leng... | [CIF]
data_Na5MgBiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.592
_cell_length_b 6.379
_cell_length_c 6.785
_cell_angle_alpha 78.506
_cell_angle_beta 93.845
_cell_angle_gamma 59.125
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5MgBiO5
_chemical_formula_sum 'Na5 Mg1 Bi1 O... |
Dy3MoB7 | Cmcm | orthorhombic | 3 | null | null | null | null | Dy3MoB7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 10-coordinate geometry to four equivalent B(3) and six equivalent B(2) atoms. In the second Dy site, Dy(2) is bonded in a 11-coordinate geometry to two equivalent B(3), two equivale... | Dy3MoB7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 10-coordinate geometry to four equivalent B(3) and six equivalent B(2) atoms. All Dy(1)-B(3) bond lengths are 2.64 Å. There are four shorter (2.70 Å) and two longer (2.72 Å) Dy(1)-B... | [CIF]
data_Dy3B7Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.172
_cell_length_b 8.172
_cell_length_c 9.462
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 155.483
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3B7Mo
_chemical_formula_sum 'Dy6 B14 Mo2'
_ce... |
Yb2NiSb2 | R3m | trigonal | 3 | null | null | null | null | Yb2NiSb2 crystallizes in the trigonal R3m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. In the second Yb site, Yb(2) is bonded to one Ni(1), three equivalent Sb(1), a... | Yb2NiSb2 crystallizes in the trigonal R3m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. All Yb(1)-Ni(1) bond lengths are 2.80 Å. All Yb(1)-Sb(1) bond lengths are 3.22... | [CIF]
data_Yb2NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.839
_cell_length_b 7.839
_cell_length_c 7.839
_cell_angle_alpha 33.835
_cell_angle_beta 33.835
_cell_angle_gamma 33.835
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2NiSb2
_chemical_formula_sum 'Yb2 Ni1 Sb2'
_c... |
MgSm3 | I4/mmm | tetragonal | 3 | null | null | null | null | MgSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent Sm(1) and eight equivalent Sm(2) atoms to form MgSm12 cuboctahedra that share corners with four equivalent Mg(1)Sm12 cuboctahedra, corners with eight equivalent Sm(1)Sm8Mg4 cuboctahedra, edges w... | MgSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent Sm(1) and eight equivalent Sm(2) atoms to form MgSm12 cuboctahedra that share corners with four equivalent Mg(1)Sm12 cuboctahedra, corners with eight equivalent Sm(1)Sm8Mg4 cuboctahedra, edges w... | [CIF]
data_Sm3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.093
_cell_length_b 6.093
_cell_length_c 6.093
_cell_angle_alpha 131.858
_cell_angle_beta 131.858
_cell_angle_gamma 70.453
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Mg
_chemical_formula_sum 'Sm3 Mg1'
_cell_volu... |
VRh2Sn | I4/mmm | tetragonal | 3 | null | null | null | null | VRh2Sn crystallizes in the tetragonal I4/mmm space group. V(1) is bonded in a 10-coordinate geometry to eight equivalent Rh(1) and two equivalent Sn(1) atoms. Rh(1) is bonded in a distorted body-centered cubic geometry to four equivalent V(1) and four equivalent Sn(1) atoms. Sn(1) is bonded in a 10-coordinate geometry ... | VRh2Sn crystallizes in the tetragonal I4/mmm space group. V(1) is bonded in a 10-coordinate geometry to eight equivalent Rh(1) and two equivalent Sn(1) atoms. All V(1)-Rh(1) bond lengths are 2.74 Å. Both V(1)-Sn(1) bond lengths are 2.92 Å. Rh(1) is bonded in a distorted body-centered cubic geometry to four equivalent V... | [CIF]
data_VSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.391
_cell_length_b 4.391
_cell_length_c 4.391
_cell_angle_alpha 116.199
_cell_angle_beta 116.199
_cell_angle_gamma 96.721
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSnRh2
_chemical_formula_sum 'V1 Sn1 Rh2'
_cell... |
SmCo2Zn | P6_3/mmc | hexagonal | 3 | null | null | null | null | SmCo2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 12-coordinate geometry to nine equivalent Co(1) and three equivalent Zn(3) atoms. In the second Sm site, Sm(2) is bonded in a 18-... | SmCo2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 12-coordinate geometry to nine equivalent Co(1) and three equivalent Zn(3) atoms. There are six shorter (2.93 Å) and three longer... | [CIF]
data_SmZnCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.155
_cell_length_b 5.155
_cell_length_c 16.658
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZnCo2
_chemical_formula_sum 'Sm6 Zn6 Co12'
_... |
Rb2LiLaCl6 | Fm-3m | cubic | 3 | null | null | null | null | Rb2LiLaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent... | Rb2LiLaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent... | [CIF]
data_Rb2LiLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.587
_cell_length_b 7.587
_cell_length_c 7.587
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiLaCl6
_chemical_formula_sum 'Rb2 Li1 La1... |
Rb3FeO3 | C2/m | monoclinic | 3 | null | null | null | null | Rb3FeO3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. In the ... | Rb3FeO3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are two shorter (2.85 Å) and two longer (2.94 Å) Rb(1)-O(2) bond lengths. In the second Rb site, Rb(2) is bonded in a 6-co... | [CIF]
data_Rb3FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.786
_cell_length_b 6.831
_cell_length_c 6.830
_cell_angle_alpha 114.140
_cell_angle_beta 97.619
_cell_angle_gamma 97.625
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3FeO3
_chemical_formula_sum 'Rb6 Fe2 O6'
_cel... |
K3B12H4Br(H2)4 | C2/m | monoclinic | 3 | null | null | null | null | K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure consists of eight 1333-74-0 molecules inside a K3B12H4Br framework. In the K3B12H4Br framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a square co-planar geometry to two equivalent B(2) and two equivalent B... | K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure consists of eight 1333-74-0 molecules inside a K3B12H4Br framework. In the K3B12H4Br framework, there are two inequivalent K sites. In the first K site, K(1) is bonded in a square co-planar geometry to two equivalent B(2) and two equivalent B... | [CIF]
data_K3B12H12Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.011
_cell_length_b 10.487
_cell_length_c 8.742
_cell_angle_alpha 93.627
_cell_angle_beta 121.024
_cell_angle_gamma 82.949
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3B12H12Br
_chemical_formula_sum 'K3 B12 H1... |
ErCuTe2 | P3m1 | trigonal | 3 | null | null | null | null | ErCuTe2 crystallizes in the trigonal P3m1 space group. Er(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form distorted ErTe6 octahedra that share corners with six equivalent Cu(1)Te4 tetrahedra, edges with six equivalent Er(1)Te6 octahedra, and edges with three equivalent Cu(1)Te4 tetrahedr... | ErCuTe2 crystallizes in the trigonal P3m1 space group. Er(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form distorted ErTe6 octahedra that share corners with six equivalent Cu(1)Te4 tetrahedra, edges with six equivalent Er(1)Te6 octahedra, and edges with three equivalent Cu(1)Te4 tetrahedr... | [CIF]
data_ErCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.355
_cell_length_b 4.355
_cell_length_c 6.860
_cell_angle_alpha 89.998
_cell_angle_beta 89.998
_cell_angle_gamma 60.001
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuTe2
_chemical_formula_sum 'Er1 Cu1 Te2'
_cel... |
Zn3N | Pm-3m | cubic | 3 | null | null | null | null | Zn3N is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Zn(1) is bonded in a distorted square co-planar geometry to four equivalent N(1) atoms. N(1) is bonded to twelve equivalent Zn(1) atoms to form a mixture of face and corner-sharing NZn12 cuboctahedra. | Zn3N is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Zn(1) is bonded in a distorted square co-planar geometry to four equivalent N(1) atoms. All Zn(1)-N(1) bond lengths are 2.59 Å. N(1) is bonded to twelve equivalent Zn(1) atoms to form a mixture of face and corner-sharing NZn12 cuboctah... | [CIF]
data_Zn3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.656
_cell_length_b 3.656
_cell_length_c 3.656
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3N
_chemical_formula_sum 'Zn3 N1'
_cell_volume ... |
Pt5SnSi | P4/mmm | tetragonal | 3 | null | null | null | null | Pt5SnSi crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 2-coordinate geometry to two equivalent Pt(2), two equivalent Sn(1), and two equivalent Si(1) atoms. In the second Pt site, Pt(2) is bonded to eight equivalent Pt(1) and four equiva... | Pt5SnSi crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 2-coordinate geometry to two equivalent Pt(2), two equivalent Sn(1), and two equivalent Si(1) atoms. Both Pt(1)-Pt(2) bond lengths are 2.88 Å. Both Pt(1)-Sn(1) bond lengths are 2.88... | [CIF]
data_SiSnPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.983
_cell_length_b 3.983
_cell_length_c 7.043
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSnPt5
_chemical_formula_sum 'Si1 Sn1 Pt5'
_cel... |
BaHOBr | Pnma | orthorhombic | 3 | null | null | null | null | BaHOBr crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent O(1) and five equivalent Br(1) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one H(1) atom. Br(1) ... | BaHOBr crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent O(1) and five equivalent Br(1) atoms. There is one shorter (2.63 Å) and two longer (2.64 Å) Ba(1)-O(1) bond lengths. There are a spread of Ba(1)-Br(1) bond distances ranging from 3.48-3.51 Å. H(1) is... | [CIF]
data_BaHBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.410
_cell_length_b 7.623
_cell_length_c 10.509
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHBrO
_chemical_formula_sum 'Ba4 H4 Br4 O4'
_ce... |
Cu(HgN)2 | I4/mmm | tetragonal | 3 | null | null | null | null | Cu(HgN)2 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. Hg(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a square co-planar geometry to two equivalent Cu(1) and two equivalent Hg(1) atoms. | Cu(HgN)2 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 2.10 Å. Hg(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Hg(1)-N(1) bond lengths are 2.24 Å. N(1) is bonded in a square co-plan... | [CIF]
data_Cu(HgN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.365
_cell_length_b 5.365
_cell_length_c 5.365
_cell_angle_alpha 133.993
_cell_angle_beta 133.993
_cell_angle_gamma 67.098
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu(HgN)2
_chemical_formula_sum 'Cu1 Hg2 N2'
_... |
MoCl6N2 | Fm-3m | cubic | 0 | null | null | null | null | MoCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms and four hexachloromolybdenum molecules. | MoCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms and four hexachloromolybdenum molecules. | [CIF]
data_Mo(NCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.229
_cell_length_b 7.229
_cell_length_c 7.229
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo(NCl3)2
_chemical_formula_sum 'Mo1 N2 Cl6'
_... |
Na3Nb | I4/mmm | tetragonal | 3 | null | null | null | null | Na3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Na(1), four equivalent Na(2), and four equivalent Nb(1) atoms to form distorted NaNa8Nb4 cuboctahedra that share corners with twe... | Na3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Na(1), four equivalent Na(2), and four equivalent Nb(1) atoms to form distorted NaNa8Nb4 cuboctahedra that share corners with twe... | [CIF]
data_Na3Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.185
_cell_length_b 6.185
_cell_length_c 6.185
_cell_angle_alpha 134.707
_cell_angle_beta 134.707
_cell_angle_gamma 65.986
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Nb
_chemical_formula_sum 'Na3 Nb1'
_cell_volu... |
ZrCl2 | R-3 | trigonal | 3 | null | null | null | null | ZrCl2 crystallizes in the trigonal R-3 space group. Zr(1) is bonded to two equivalent Cl(1) and three equivalent Cl(2) atoms to form a mixture of distorted corner and edge-sharing ZrCl5 square pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted L-shaped geometry to two eq... | ZrCl2 crystallizes in the trigonal R-3 space group. Zr(1) is bonded to two equivalent Cl(1) and three equivalent Cl(2) atoms to form a mixture of distorted corner and edge-sharing ZrCl5 square pyramids. There is one shorter (2.53 Å) and one longer (2.54 Å) Zr(1)-Cl(1) bond length. There are a spread of Zr(1)-Cl(2) bond... | [CIF]
data_ZrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.198
_cell_length_b 8.198
_cell_length_c 8.198
_cell_angle_alpha 107.400
_cell_angle_beta 107.400
_cell_angle_gamma 107.400
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCl2
_chemical_formula_sum 'Zr6 Cl12'
_cell_vo... |
Sc6Ni7Al16 | Fm-3m | cubic | 3 | null | null | null | null | Sc6Ni7Al16 crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a 12-coordinate geometry to four equivalent Ni(2), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to four equivalent Sc(1), four equivalent Al(1), and four equiv... | Sc6Ni7Al16 crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a 12-coordinate geometry to four equivalent Ni(2), four equivalent Al(1), and four equivalent Al(2) atoms. All Sc(1)-Ni(2) bond lengths are 3.09 Å. All Sc(1)-Al(1) bond lengths are 3.02 Å. All Sc(1)-Al(2) bond lengths are 2.86 Å. There are two i... | [CIF]
data_Sc6Al16Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.537
_cell_length_b 8.537
_cell_length_c 8.537
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc6Al16Ni7
_chemical_formula_sum 'Sc6 Al16 Ni... |
LiCuCPO7 | P2_1 | monoclinic | 3 | null | null | null | null | LiCuCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. Cu(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 CuO6 octahedra that share corners with four equivale... | LiCuCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(2) bond length is 2.41 Å. The Li(1)-O(3) bond length is 2.30 Å. The Li(1)-O(5) bond length is 2.1... | [CIF]
data_LiCuPCO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.412
_cell_length_b 5.002
_cell_length_c 8.459
_cell_angle_alpha 86.533
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuPCO7
_chemical_formula_sum 'Li2 Cu2 P2 C2 O... |
ZnGa2Se4 | I-4 | tetragonal | 3 | null | null | null | null | ZnGa2Se4 crystallizes in the tetragonal I-4 space group. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with four equivalent Ga(2)Se4 tetrahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to... | ZnGa2Se4 crystallizes in the tetragonal I-4 space group. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with four equivalent Ga(2)Se4 tetrahedra. All Zn(1)-Se(1) bond lengths are 2.47 Å. There are two inequivalent Ga sites.... | [CIF]
data_Zn(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.562
_cell_length_b 5.561
_cell_length_c 6.743
_cell_angle_alpha 114.366
_cell_angle_beta 114.361
_cell_angle_gamma 89.992
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaSe2)2
_chemical_formula_sum 'Zn1 Ga2 S... |
Sr3CuN3 | P2_1/m | monoclinic | 3 | null | null | null | null | Sr3CuN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one N(2), one N(3), and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. In the second Sr site, Sr(2) is bonded to one N(... | Sr3CuN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one N(2), one N(3), and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. The Sr(1)-N(2) bond length is 2.57 Å. The Sr(1)-... | [CIF]
data_Sr3CuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.576
_cell_length_b 7.574
_cell_length_c 5.386
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.996
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CuN3
_chemical_formula_sum 'Sr6 Cu2 N6'
_cel... |
Cu4O(PO4)2 | P-1 | triclinic | 3 | null | null | null | null | Cu4O(PO4)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form distorted CuO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equival... | Cu4O(PO4)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form distorted CuO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equival... | [CIF]
data_Cu4P2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.262
_cell_length_b 7.534
_cell_length_c 8.010
_cell_angle_alpha 99.323
_cell_angle_beta 112.255
_cell_angle_gamma 97.986
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4P2O9
_chemical_formula_sum 'Cu8 P4 O18'
_cel... |
CsKMg14O15 | Pmm2 | orthorhombic | 3 | null | null | null | null | CsKMg14O15 crystallizes in the orthorhombic Pmm2 space group. Cs(1) is bonded in a 4-coordinate geometry to two equivalent O(11) and two equivalent O(9) atoms. K(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(10), and two equivalent O(6) atoms. There are ten inequivalent Mg sites. In the first Mg... | CsKMg14O15 crystallizes in the orthorhombic Pmm2 space group. Cs(1) is bonded in a 4-coordinate geometry to two equivalent O(11) and two equivalent O(9) atoms. Both Cs(1)-O(11) bond lengths are 2.58 Å. Both Cs(1)-O(9) bond lengths are 2.61 Å. K(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(10), ... | [CIF]
data_CsKMg14O15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.209
_cell_length_b 8.536
_cell_length_c 9.990
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsKMg14O15
_chemical_formula_sum 'Cs1 K1 Mg14... |
Tm2(RhGa3)3 | Cmcm | orthorhombic | 3 | null | null | null | null | Tm2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. Tm(1) is bonded in a 11-coordinate geometry to one Ga(1), two equivalent Ga(3), two equivalent Ga(4), and six equivalent Ga(2) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 8-coordinate geometry to two equivalent Ga(... | Tm2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. Tm(1) is bonded in a 11-coordinate geometry to one Ga(1), two equivalent Ga(3), two equivalent Ga(4), and six equivalent Ga(2) atoms. The Tm(1)-Ga(1) bond length is 3.05 Å. Both Tm(1)-Ga(3) bond lengths are 3.00 Å. There is one shorter (3.03 Å) and one long... | [CIF]
data_Tm2(Ga3Rh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.444
_cell_length_b 7.444
_cell_length_c 9.432
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.758
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2(Ga3Rh)3
_chemical_formula_sum 'Tm4 Ga18... |
UMnAl | Imma | orthorhombic | 3 | null | null | null | null | UMnAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Imma space group. U(1) is bonded in a 14-coordinate geometry to two equivalent U(1), six equivalent Mn(1), and six equivalent Al(1) atoms. Mn(1) is bonded to six equivalent U(1), two equivalent Mn(1), and four equivalent Al(1) ato... | UMnAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Imma space group. U(1) is bonded in a 14-coordinate geometry to two equivalent U(1), six equivalent Mn(1), and six equivalent Al(1) atoms. Both U(1)-U(1) bond lengths are 2.86 Å. There are two shorter (2.74 Å) and four longer (3.1... | [CIF]
data_UMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.145
_cell_length_b 5.145
_cell_length_c 5.145
_cell_angle_alpha 119.936
_cell_angle_beta 115.067
_cell_angle_gamma 94.433
_symmetry_Int_Tables_number 1
_chemical_formula_structural UMnAl
_chemical_formula_sum 'U2 Mn2 Al2'
_cell_v... |
LiCoSiO4 | Pc | monoclinic | 3 | null | null | null | null | LiCoSiO4 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. Co(1) is bonded to one O(1), one O(2), one O(3), and one O(4)... | LiCoSiO4 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(2) bond len... | [CIF]
data_LiCoSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.434
_cell_length_b 5.072
_cell_length_c 8.027
_cell_angle_alpha 52.257
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoSiO4
_chemical_formula_sum 'Li2 Co2 Si2 O8'... |
Mg5Sn | P-6m2 | hexagonal | 3 | null | null | null | null | Mg5Sn crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Mg(2) and three equivalent Sn(1) atoms to form distorted MgMg3Sn3 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalen... | Mg5Sn crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Mg(2) and three equivalent Sn(1) atoms to form distorted MgMg3Sn3 cuboctahedra that share corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalen... | [CIF]
data_Mg5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.249
_cell_length_b 3.249
_cell_length_c 15.489
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Sn
_chemical_formula_sum 'Mg5 Sn1'
_cell_volu... |
MgBi | C2 | monoclinic | 3 | null | null | null | null | MgBi crystallizes in the monoclinic C2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Bi(1) and two equivalent Bi(2) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to two equivalent Bi(1) and four equivalent ... | MgBi crystallizes in the monoclinic C2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Bi(1) and two equivalent Bi(2) atoms. There is one shorter (3.23 Å) and one longer (3.26 Å) Mg(1)-Bi(1) bond length. There is one shorter (3.14 Å) a... | [CIF]
data_MgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.776
_cell_length_b 5.776
_cell_length_c 6.020
_cell_angle_alpha 71.268
_cell_angle_beta 71.268
_cell_angle_gamma 65.090
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBi
_chemical_formula_sum 'Mg3 Bi3'
_cell_volume ... |
Li2VO2F | P-1 | triclinic | 3 | null | null | null | null | Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(2) atom to form LiO5F octahedra that share a cornercorner with one Li(2)O2F4 octahedra, ... | Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(2) atom to form LiO5F octahedra that share a cornercorner with one Li(2)O2F4 octahedra, ... | [CIF]
data_Li2VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.954
_cell_length_b 5.965
_cell_length_c 6.669
_cell_angle_alpha 103.036
_cell_angle_beta 102.446
_cell_angle_gamma 90.113
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VO2F
_chemical_formula_sum 'Li4 V2 O4 F2'
_... |
Cs4ZrO4 | P2_1/c | monoclinic | 3 | null | null | null | null | Cs4ZrO4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent ... | Cs4ZrO4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. The Cs(1)-O(1) bond length is 3.39 Å. The Cs(1)-O(2) bond length is 3.06 Å. The Cs(1)-O(4) bon... | [CIF]
data_Cs4ZrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.982
_cell_length_b 7.203
_cell_length_c 7.196
_cell_angle_alpha 66.912
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4ZrO4
_chemical_formula_sum 'Cs16 Zr4 O16'
_c... |
CsDyZnTe3 | Cmcm | orthorhombic | 3 | null | null | null | null | CsDyZnTe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Te(2) and six equivalent Te(1) atoms. Dy(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form DyTe6 octahedra that share corners with two equivalent Dy(1)Te6 octahedra, edges... | CsDyZnTe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Te(2) and six equivalent Te(1) atoms. Both Cs(1)-Te(2) bond lengths are 3.89 Å. There are four shorter (3.89 Å) and two longer (4.21 Å) Cs(1)-Te(1) bond lengths. Dy(1) is bonded to two equivalent Te... | [CIF]
data_CsDyZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.810
_cell_length_b 8.810
_cell_length_c 11.713
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 150.908
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsDyZnTe3
_chemical_formula_sum 'Cs2 Dy2 Zn2... |
LiCo(CO3)2 | P-1 | triclinic | 3 | null | null | null | null | LiCo(CO3)2 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-... | LiCo(CO3)2 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-... | [CIF]
data_LiCo(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.624
_cell_length_b 4.638
_cell_length_c 5.740
_cell_angle_alpha 66.209
_cell_angle_beta 66.812
_cell_angle_gamma 60.921
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo(CO3)2
_chemical_formula_sum 'Li1 Co1 C2 ... |
Hg(BiO3)2 | P4_2/mnm | tetragonal | 3 | null | null | null | null | Hg(BiO3)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. Hg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HgO6 octahedra that share corners with eight equivalent Bi(1)O6 octahedra and edges with two equivalent Bi(1)O6 octahedra. The corner-sharin... | Hg(BiO3)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. Hg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HgO6 octahedra that share corners with eight equivalent Bi(1)O6 octahedra and edges with two equivalent Bi(1)O6 octahedra. The corner-sharin... | [CIF]
data_Hg(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.000
_cell_length_b 5.000
_cell_length_c 10.387
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.001
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg(BiO3)2
_chemical_formula_sum 'Hg2 Bi4 O12'... |
RbSn2Br5 | I4/mcm | tetragonal | 3 | null | null | null | null | RbSn2Br5 crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded in a 10-coordinate geometry to two equivalent Br(2) and eight equivalent Br(1) atoms. Sn(1) is bonded in a 4-coordinate geometry to two equivalent Br(1) and two equivalent Br(2) atoms. There are two inequivalent Br sites. In the first Br site, ... | RbSn2Br5 crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded in a 10-coordinate geometry to two equivalent Br(2) and eight equivalent Br(1) atoms. Both Rb(1)-Br(2) bond lengths are 3.77 Å. All Rb(1)-Br(1) bond lengths are 3.63 Å. Sn(1) is bonded in a 4-coordinate geometry to two equivalent Br(1) and two ... | [CIF]
data_RbSn2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.472
_cell_length_b 8.472
_cell_length_c 9.636
_cell_angle_alpha 116.079
_cell_angle_beta 116.079
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSn2Br5
_chemical_formula_sum 'Rb2 Sn4 Br10'... |
UFeS3 | Cmcm | orthorhombic | 3 | null | null | null | null | UFeS3 crystallizes in the orthorhombic Cmcm space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt a... | UFeS3 crystallizes in the orthorhombic Cmcm space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Both U(1)-S(2) bond lengths are 2.73 Å. There are four shorter (2.76 Å) and two longer (2.89 Å) U(1)-S(1) bond lengths. Fe(1) is bonded to two equivalent S(2) and four... | [CIF]
data_UFeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.659
_cell_length_b 5.659
_cell_length_c 8.492
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 142.106
_symmetry_Int_Tables_number 1
_chemical_formula_structural UFeS3
_chemical_formula_sum 'U2 Fe2 S6'
_cell_vol... |
Ca(NiO2)2 | P3m1 | trigonal | 3 | null | null | null | null | Ca(NiO2)2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(9) and three equivalent O(1) atoms to form CaO4 tetrahedra that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent ... | Ca(NiO2)2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(9) and three equivalent O(1) atoms to form CaO4 tetrahedra that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent ... | [CIF]
data_Ca(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.142
_cell_length_b 6.142
_cell_length_c 14.995
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(NiO2)2
_chemical_formula_sum 'Ca6 Ni12 O2... |
NaZnO3 | P4_2/mbc | tetragonal | 3 | null | null | null | null | NaZnO3 crystallizes in the tetragonal P4_2/mbc space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. Zn(1) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing ZnO5 trigonal bipyramids. There are... | NaZnO3 crystallizes in the tetragonal P4_2/mbc space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. The Na(1)-O(1) bond length is 2.76 Å. The Na(1)-O(3) bond length is 2.54 Å. There is one shorter (2.29 Å) and two longer (2.30 Å) Na(1)-O(2) bond lengths. Zn(1) ... | [CIF]
data_NaZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.781
_cell_length_b 12.781
_cell_length_c 3.590
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZnO3
_chemical_formula_sum 'Na8 Zn8 O24'
_cel... |
VCr3O8 | C2/m | monoclinic | 3 | null | null | null | null | VCr3O8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra and edges with four equivalent Cr(2)O6 octahedra. There are two inequivalent ... | VCr3O8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra and edges with four equivalent Cr(2)O6 octahedra. Both V(1)-O(2) bond lengths... | [CIF]
data_VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.816
_cell_length_b 5.822
_cell_length_c 5.949
_cell_angle_alpha 61.259
_cell_angle_beta 61.289
_cell_angle_gamma 60.887
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCr3O8
_chemical_formula_sum 'V1 Cr3 O8'
_cell_vo... |
Nb12Br17F13 | P1 | triclinic | 3 | null | null | null | null | Nb12Br17F13 crystallizes in the triclinic P1 space group. There are twelve inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Br(14), one Br(17), one Br(4), one F(2), and one F(6) atom. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Br(13), one Br(15... | Nb12Br17F13 crystallizes in the triclinic P1 space group. There are twelve inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Br(14), one Br(17), one Br(4), one F(2), and one F(6) atom. The Nb(1)-Br(14) bond length is 2.61 Å. The Nb(1)-Br(17) bond length is 2.74 Å. The Nb(1)-... | [CIF]
data_Nb12Br17F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.766
_cell_length_b 9.847
_cell_length_c 13.179
_cell_angle_alpha 90.424
_cell_angle_beta 111.032
_cell_angle_gamma 119.949
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb12Br17F13
_chemical_formula_sum 'Nb12 B... |
ScRu2Sn | Fm-3m | cubic | 3 | null | null | null | null | ScRu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) and six equivalent Sn(1) atoms. Ru(1) is bonded in a body-centered cubic geometry to four equivalent Sc(1) and four equivalent Sn(1) atoms. Sn(1) is bonded in a dist... | ScRu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) and six equivalent Sn(1) atoms. All Sc(1)-Ru(1) bond lengths are 2.77 Å. All Sc(1)-Sn(1) bond lengths are 3.20 Å. Ru(1) is bonded in a body-centered cubic geometry t... | [CIF]
data_ScSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.520
_cell_length_b 4.520
_cell_length_c 4.520
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSnRu2
_chemical_formula_sum 'Sc1 Sn1 Ru2'
_cel... |
Gd2WO6 | P2_12_12_1 | orthorhombic | 3 | null | null | null | null | Gd2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second Gd site, Gd(2) is bonded to one O(3), one O(4), one O(5)... | Gd2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Gd(1)-O(1) bond length is 2.32 Å. The Gd(1)-O(2) bond length is 2.... | [CIF]
data_Gd2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.292
_cell_length_b 9.163
_cell_length_c 10.024
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2WO6
_chemical_formula_sum 'Gd8 W4 O24'
_cell_... |
Na2LaTaSi2SO12 | Cc | monoclinic | 3 | null | null | null | null | Na2LaTaSi2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geo... | Na2LaTaSi2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. The Na(1)-O(10) bond length is 2.48 Å. The Na(1)-O(12) bond ... | [CIF]
data_Na2LaTaSi2SO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.267
_cell_length_b 9.342
_cell_length_c 9.342
_cell_angle_alpha 61.410
_cell_angle_beta 61.197
_cell_angle_gamma 61.197
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LaTaSi2SO12
_chemical_formula_sum 'Na4... |
CaMoO3 | P-1 | triclinic | 3 | null | null | null | null | CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2... | CaMoO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Ca(1)-O(1) bond length ... | [CIF]
data_CaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.505
_cell_length_b 5.730
_cell_length_c 7.986
_cell_angle_alpha 89.803
_cell_angle_beta 89.890
_cell_angle_gamma 89.273
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMoO3
_chemical_formula_sum 'Ca4 Mo4 O12'
_cell_... |
LiFeOF2 | C2/c | monoclinic | 3 | null | null | null | null | LiFeOF2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The ... | LiFeOF2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The ... | [CIF]
data_LiFeOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.652
_cell_length_b 6.652
_cell_length_c 5.280
_cell_angle_alpha 83.505
_cell_angle_beta 83.505
_cell_angle_gamma 84.742
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeOF2
_chemical_formula_sum 'Li4 Fe4 O4 F8'
_c... |
LiBa2UO6 | Pnnm | orthorhombic | 3 | null | null | null | null | LiBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent U(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-... | LiBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent U(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-... | [CIF]
data_Ba2LiUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.988
_cell_length_b 6.004
_cell_length_c 6.004
_cell_angle_alpha 60.375
_cell_angle_beta 60.092
_cell_angle_gamma 60.092
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LiUO6
_chemical_formula_sum 'Ba2 Li1 U1 O6'
... |
K2AgF4 | Cmce | orthorhombic | 3 | null | null | null | null | K2AgF4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmce space group. K(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. Ag(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing AgF6 octahedra. The corn... | K2AgF4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmce space group. K(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two shorter (2.78 Å) and two longer (3.07 Å) K(1)-F(1) bond lengths. There are a spread of K(1)-F(2) bond d... | [CIF]
data_K2AgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.163
_cell_length_b 6.483
_cell_length_c 7.198
_cell_angle_alpha 90.000
_cell_angle_beta 115.349
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgF4
_chemical_formula_sum 'K4 Ag2 F8'
_cell_v... |
Sr2FeO3Cl | P4/nmm | tetragonal | 3 | null | null | null | null | Sr2FeO3Cl crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent Cl(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(2) and five e... | Sr2FeO3Cl crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent Cl(1) atoms. All Sr(1)-O(2) bond lengths are 2.57 Å. There are four shorter (3.04 Å) and one longer (3.35 Å) Sr(1... | [CIF]
data_Sr2FeClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.974
_cell_length_b 3.974
_cell_length_c 14.461
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 89.996
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeClO3
_chemical_formula_sum 'Sr4 Fe2 Cl2 ... |
LiHf2Re | Fm-3m | cubic | 3 | null | null | null | null | LiHf2Re is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Hf(1) and six equivalent Re(1) atoms. Hf(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Re(1) atoms. Re(1) is bonded... | LiHf2Re is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Hf(1) and six equivalent Re(1) atoms. All Li(1)-Hf(1) bond lengths are 2.83 Å. All Li(1)-Re(1) bond lengths are 3.27 Å. Hf(1) is bonded in a body-centered cubic ... | [CIF]
data_LiHf2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.623
_cell_length_b 4.623
_cell_length_c 4.623
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHf2Re
_chemical_formula_sum 'Li1 Hf2 Re1'
_cel... |
NaV4Mn3O12 | R-3 | trigonal | 3 | null | null | null | null | NaV4Mn3O12 crystallizes in the trigonal R-3 space group. Na(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form NaO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra and faces with six equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is ... | NaV4Mn3O12 crystallizes in the trigonal R-3 space group. Na(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form NaO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra and faces with six equivalent V(2)O6 octahedra. All Na(1)-O(1) bond lengths are 2.68 Å. All Na(1)-O(2) bond lengt... | [CIF]
data_NaMn3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.497
_cell_length_b 6.499
_cell_length_c 6.437
_cell_angle_alpha 70.710
_cell_angle_beta 70.744
_cell_angle_gamma 109.676
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn3V4O12
_chemical_formula_sum 'Na1 Mn3 V4... |
Li4Mn5Ni(PO4)6 | P1 | triclinic | 3 | null | null | null | null | Li4Mn5Ni(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), o... | Li4Mn5Ni(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom. The Li(1)-O(10) bond length is 2.14 Å. The Li(1)-O(14) bond length is 2.05 Å. Th... | [CIF]
data_Li4Mn5Ni(PO4)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.495
_cell_length_b 8.598
_cell_length_c 8.607
_cell_angle_alpha 62.134
_cell_angle_beta 63.034
_cell_angle_gamma 63.827
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn5Ni(PO4)6
_chemical_formula_sum 'Li4... |
SrPrCeCoO6 | F-43m | cubic | 3 | null | null | null | null | SrPrCeCoO6 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 Pr(1)O12 cuboctahedra, faces with four equivalent Ce(... | SrPrCeCoO6 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 Pr(1)O12 cuboctahedra, faces with four equivalent Ce(... | [CIF]
data_SrCePrCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.750
_cell_length_b 5.750
_cell_length_c 5.750
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCePrCoO6
_chemical_formula_sum 'Sr1 Ce1 Pr1... |
MgPbF6 | R-3 | trigonal | 3 | null | null | null | null | MgPbF6 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent F(1) atoms to form MgF6 octahedra that share corners with six equivalent Pb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. Pb(1) is bonded to six equivalent F(1) atoms to form PbF6 octahedra that share corners wit... | MgPbF6 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent F(1) atoms to form MgF6 octahedra that share corners with six equivalent Pb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Mg(1)-F(1) bond lengths are 1.98 Å. Pb(1) is bonded to six equivalent F(1) atoms to fo... | [CIF]
data_MgPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.590
_cell_length_b 5.590
_cell_length_c 5.590
_cell_angle_alpha 54.561
_cell_angle_beta 54.561
_cell_angle_gamma 54.561
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPbF6
_chemical_formula_sum 'Mg1 Pb1 F6'
_cell_v... |
La4LiAuO8 | Cmmm | orthorhombic | 3 | null | null | null | null | La4LiAuO8 crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the... | La4LiAuO8 crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Li(1)-O(2) bond lengths are 2.05 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1... | [CIF]
data_LiLa4AuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.900
_cell_length_b 6.900
_cell_length_c 5.788
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 130.405
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa4AuO8
_chemical_formula_sum 'Li1 La4 Au1 ... |
Li4VMn2Ni3(PO4)6 | P1 | triclinic | 3 | null | null | null | null | Li4VMn2Ni3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom to form distorted LiO6 pentagonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a corne... | Li4VMn2Ni3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom to form distorted LiO6 pentagonal pyramids that share a cornercorner with one P(1)O4 tetrahedra, a corne... | [CIF]
data_Li4Mn2VNi3(PO4)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.475
_cell_length_b 8.822
_cell_length_c 8.808
_cell_angle_alpha 60.092
_cell_angle_beta 59.359
_cell_angle_gamma 59.477
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn2VNi3(PO4)6
_chemical_formula_sum ... |
Cs2KCrF6 | Fm-3m | cubic | 3 | null | null | null | null | Cs2KCrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent K(1)F... | Cs2KCrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent K(1)F... | [CIF]
data_Cs2KCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.493
_cell_length_b 6.493
_cell_length_c 6.493
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KCrF6
_chemical_formula_sum 'Cs2 K1 Cr1 F6'
... |
KC2 | I4/mmm | tetragonal | 3 | null | null | null | null | KC2 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a distorted q4 geometry to ten equivalent C(1) atoms. C(1) is bonded in a 6-coordinate geometry to five equivalent K(1) and one C(1) atom. | KC2 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a distorted q4 geometry to ten equivalent C(1) atoms. There are two shorter (3.09 Å) and eight longer (3.16 Å) K(1)-C(1) bond lengths. C(1) is bonded in a 6-coordinate geometry to five equivalent K(1) and one C(1) atom. The C(1)-C(1) bond length i... | [CIF]
data_KC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.382
_cell_length_b 4.382
_cell_length_c 4.846
_cell_angle_alpha 116.883
_cell_angle_beta 116.883
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KC2
_chemical_formula_sum 'K1 C2'
_cell_volume 7... |
Lu3Cu3Ga8 | Immm | orthorhombic | 3 | null | null | null | null | Lu3Cu3Ga8 crystallizes in the orthorhombic Immm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Ga(1) and eight equivalent Ga(2) atoms to form LuGa12 cuboctahedra that share edges with two equivalent Cu(1)Lu4Ga4Cu4 cuboctahedra and faces with two equivalent Lu(... | Lu3Cu3Ga8 crystallizes in the orthorhombic Immm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Ga(1) and eight equivalent Ga(2) atoms to form LuGa12 cuboctahedra that share edges with two equivalent Cu(1)Lu4Ga4Cu4 cuboctahedra and faces with two equivalent Lu(... | [CIF]
data_Lu3Ga8Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.224
_cell_length_b 8.006
_cell_length_c 8.006
_cell_angle_alpha 72.716
_cell_angle_beta 74.703
_cell_angle_gamma 74.703
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Ga8Cu3
_chemical_formula_sum 'Lu3 Ga8 Cu3'
... |
ZrB | Fm-3m | cubic | 3 | null | null | null | null | ZrB is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Zr(1) is bonded to six equivalent B(1) atoms to form a mixture of corner and edge-sharing ZrB6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sh... | ZrB is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Zr(1) is bonded to six equivalent B(1) atoms to form a mixture of corner and edge-sharing ZrB6 octahedra. The corner-sharing octahedra are not tilted. All Zr(1)-B(1) bond lengths are 2.46 Å. B(1) is bonded to six equivalent Zr(1) atoms... | [CIF]
data_ZrB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.474
_cell_length_b 3.474
_cell_length_c 3.474
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrB
_chemical_formula_sum 'Zr1 B1'
_cell_volume 29... |
CdV2O4 | C2/m | monoclinic | 3 | null | null | null | null | CdV2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Cd(1)O4 tetrahedra, edges wit... | CdV2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Cd(1)O4 tetrahedra, edges wit... | [CIF]
data_V2CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.264
_cell_length_b 6.258
_cell_length_c 6.265
_cell_angle_alpha 60.134
_cell_angle_beta 60.084
_cell_angle_gamma 60.038
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CdO4
_chemical_formula_sum 'V4 Cd2 O8'
_cell_vo... |
Re2O3Cl7 | P2_1/c | monoclinic | 0 | null | null | null | null | Re2O3Cl7 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2O3Cl7 clusters. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one Cl(2), one Cl(3), one Cl(4),... | Re2O3Cl7 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2O3Cl7 clusters. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one Cl(2), one Cl(3), one Cl(4),... | [CIF]
data_Re2Cl7O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.100
_cell_length_b 6.304
_cell_length_c 17.158
_cell_angle_alpha 73.436
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2Cl7O3
_chemical_formula_sum 'Re8 Cl28 O12'... |
La2Cd17 | P6_3/mmc | hexagonal | 3 | null | null | null | null | La2Cd17 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 18-coordinate geometry to six equivalent Cd(3) and twelve equivalent Cd(4) atoms. In the second La site, La(2) is bonded in a 20-coordinate geometry to two equivalent Cd(1), six eq... | La2Cd17 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 18-coordinate geometry to six equivalent Cd(3) and twelve equivalent Cd(4) atoms. All La(1)-Cd(3) bond lengths are 3.51 Å. There are six shorter (3.57 Å) and six longer (3.92 Å) La... | [CIF]
data_La2Cd17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.076
_cell_length_b 10.076
_cell_length_c 9.908
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Cd17
_chemical_formula_sum 'La4 Cd34'
_cel... |
SrCaSmMnO6 | F-43m | cubic | 3 | null | null | null | null | SrCaSmMnO6 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 Sm(... | SrCaSmMnO6 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 Sm(... | [CIF]
data_SrCaSmMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.852
_cell_length_b 5.852
_cell_length_c 5.852
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaSmMnO6
_chemical_formula_sum 'Sr1 Ca1 Sm1... |
RbGa(SO4)2 | P321 | trigonal | 3 | null | null | null | null | RbGa(SO4)2 crystallizes in the trigonal P321 space group. Rb(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent Rb(1)O12 cuboctahedra, edges with six equivalent S(1)O4 tetrahedra, and faces with two equivalent Ga(1)O6 pentagonal py... | RbGa(SO4)2 crystallizes in the trigonal P321 space group. Rb(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent Rb(1)O12 cuboctahedra, edges with six equivalent S(1)O4 tetrahedra, and faces with two equivalent Ga(1)O6 pentagonal py... | [CIF]
data_RbGa(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.878
_cell_length_b 4.878
_cell_length_c 8.622
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGa(SO4)2
_chemical_formula_sum 'Rb1 Ga1 S2... |
BaHo(CoO3)2 | P4/mmm | tetragonal | 3 | null | null | null | null | BaHo(CoO3)2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ho(1)O12 cuboctahedra, faces with two equivalent Ho(1)O12 cubocta... | BaHo(CoO3)2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ho(1)O12 cuboctahedra, faces with two equivalent Ho(1)O12 cubocta... | [CIF]
data_BaHo(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.819
_cell_length_b 3.819
_cell_length_c 7.857
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHo(CoO3)2
_chemical_formula_sum 'Ba1 Ho1 C... |
MgTi(SO4)3 | R3c | trigonal | 3 | null | null | null | null | MgTi(SO4)3 crystallizes in the trigonal R3c space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Ti(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form TiO6 octahedra that share co... | MgTi(SO4)3 crystallizes in the trigonal R3c space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. All Mg(1)-O(1) bond lengths are 2.02 Å. All Mg(1)-O(3) bond lengths are 2.01 Å. Ti(1) is bonded to three equi... | [CIF]
data_MgTi(SO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.599
_cell_length_b 8.599
_cell_length_c 8.908
_cell_angle_alpha 61.140
_cell_angle_beta 61.140
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi(SO4)3
_chemical_formula_sum 'Mg2 Ti2 S6 ... |
NaAlTe2 | I4/mcm | tetragonal | 3 | null | null | null | null | NaAlTe2 crystallizes in the tetragonal I4/mcm space group. Na(1) is bonded in a 8-coordinate geometry to eight equivalent Te(1) atoms. Al(1) is bonded to four equivalent Te(1) atoms to form edge-sharing AlTe4 tetrahedra. Te(1) is bonded in a 6-coordinate geometry to four equivalent Na(1) and two equivalent Al(1) atoms. | NaAlTe2 crystallizes in the tetragonal I4/mcm space group. Na(1) is bonded in a 8-coordinate geometry to eight equivalent Te(1) atoms. All Na(1)-Te(1) bond lengths are 3.51 Å. Al(1) is bonded to four equivalent Te(1) atoms to form edge-sharing AlTe4 tetrahedra. All Al(1)-Te(1) bond lengths are 2.64 Å. Te(1) is bonded i... | [CIF]
data_NaAlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.851
_cell_length_b 6.774
_cell_length_c 6.774
_cell_angle_alpha 75.184
_cell_angle_beta 59.624
_cell_angle_gamma 59.624
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlTe2
_chemical_formula_sum 'Na2 Al2 Te4'
_cel... |
Ce4Ni3Bi8 | P-4m2 | tetragonal | 3 | null | null | null | null | Ce4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 11-coordinate geometry to two equivalent Ni(2), two equivalent Bi(1), two equivalent Bi(2), and five equivalent Bi(3) atoms. In the second Ce site, Ce(2) is bonded to four equivale... | Ce4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 11-coordinate geometry to two equivalent Ni(2), two equivalent Bi(1), two equivalent Bi(2), and five equivalent Bi(3) atoms. Both Ce(1)-Ni(2) bond lengths are 3.15 Å. Both Ce(1)-Bi... | [CIF]
data_Ce4Ni3Bi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.563
_cell_length_b 4.563
_cell_length_c 19.400
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Ni3Bi8
_chemical_formula_sum 'Ce4 Ni3 Bi8'... |
SrIn5 | P6/mmm | hexagonal | 3 | null | null | null | null | SrIn5 crystallizes in the hexagonal P6/mmm space group. Sr(1) is bonded in a hexagonal planar geometry to six equivalent In(2) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent In(1) and four equivalent In(2) atoms to form a mixture of distorted corner, edge, and face-... | SrIn5 crystallizes in the hexagonal P6/mmm space group. Sr(1) is bonded in a hexagonal planar geometry to six equivalent In(2) atoms. All Sr(1)-In(2) bond lengths are 3.70 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent In(1) and four equivalent In(2) atoms to form a mix... | [CIF]
data_SrIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.409
_cell_length_b 6.409
_cell_length_c 5.172
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn5
_chemical_formula_sum 'Sr1 In5'
_cell_volum... |
Pd4Si | R-3m | trigonal | 3 | null | null | null | null | Pd4Si crystallizes in the trigonal R-3m space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 3-coordinate geometry to three equivalent Pd(2) and three equivalent Si(1) atoms. In the second Pd site, Pd(2) is bonded to three equivalent Pd(1) and nine equivalent Pd(2) atoms to form ... | Pd4Si crystallizes in the trigonal R-3m space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 3-coordinate geometry to three equivalent Pd(2) and three equivalent Si(1) atoms. All Pd(1)-Pd(2) bond lengths are 2.86 Å. All Pd(1)-Si(1) bond lengths are 2.46 Å. In the second Pd site, ... | [CIF]
data_SiPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.655
_cell_length_b 10.655
_cell_length_c 10.655
_cell_angle_alpha 15.506
_cell_angle_beta 15.506
_cell_angle_gamma 15.506
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPd4
_chemical_formula_sum 'Si1 Pd4'
_cell_vol... |
Cs2GeSe3 | C2/m | monoclinic | 3 | null | null | null | null | Cs2GeSe3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form distorted CsSe7 pentagonal bipyramids that share corners with two equivalent Cs(1)Se7 pentagonal bi... | Cs2GeSe3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form distorted CsSe7 pentagonal bipyramids that share corners with two equivalent Cs(1)Se7 pentagonal bi... | [CIF]
data_Cs2GeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.136
_cell_length_b 8.136
_cell_length_c 10.473
_cell_angle_alpha 59.757
_cell_angle_beta 59.757
_cell_angle_gamma 54.937
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2GeSe3
_chemical_formula_sum 'Cs4 Ge2 Se6'
_... |
BeSiO3 | Pm-3m | cubic | 3 | null | null | null | null | BeSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-41-7 atom inside a SiO3 framework. In the SiO3 framework, Si(1) is bonded to six equivalent O(1) atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedra are not tilted. O(1) is b... | BeSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-41-7 atom inside a SiO3 framework. In the SiO3 framework, Si(1) is bonded to six equivalent O(1) atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedra are not tilted. All Si(1)... | [CIF]
data_BeSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.477
_cell_length_b 3.477
_cell_length_c 3.477
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeSiO3
_chemical_formula_sum 'Be1 Si1 O3'
_cell_v... |
YbZn3 | P6_3/mmc | hexagonal | 3 | null | null | null | null | YbZn3 crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to twelve equivalent Zn(1) atoms to form a mixture of corner and face-sharing YbZn12 cuboctahedra. Zn(1) is bonded in a 10-coordinate geometry to four equivalent Yb(1) and six equivalent Zn(1) atoms. | YbZn3 crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to twelve equivalent Zn(1) atoms to form a mixture of corner and face-sharing YbZn12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.11 Å) Yb(1)-Zn(1) bond lengths. Zn(1) is bonded in a 10-coordinate geometry to four equivalent Yb(... | [CIF]
data_YbZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.217
_cell_length_b 6.217
_cell_length_c 4.647
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZn3
_chemical_formula_sum 'Yb2 Zn6'
_cell_volum... |
Ti3MnSb2(PO4)6 | R3 | trigonal | 3 | null | null | null | null | Ti3MnSb2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tet... | Ti3MnSb2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tet... | [CIF]
data_Ti3MnSb2(PO4)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.900
_cell_length_b 8.900
_cell_length_c 8.900
_cell_angle_alpha 59.049
_cell_angle_beta 59.049
_cell_angle_gamma 59.049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3MnSb2(PO4)6
_chemical_formula_sum 'Ti3... |
Dy2C3 | I-43d | cubic | 3 | null | null | null | null | Dy2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. Dy(1) is bonded in a 6-coordinate geometry to six equivalent C(1) atoms. C(1) is bonded to four equivalent Dy(1) and one C(1) atom to form a mixture of distorted corner and edge-sharing CDy4C trigonal bipyramids. | Dy2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. Dy(1) is bonded in a 6-coordinate geometry to six equivalent C(1) atoms. There are three shorter (2.50 Å) and three longer (2.62 Å) Dy(1)-C(1) bond lengths. C(1) is bonded to four equivalent Dy(1) and one C(1) atom to form a mixture ... | [CIF]
data_Dy2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.110
_cell_length_b 7.110
_cell_length_c 7.110
_cell_angle_alpha 109.471
_cell_angle_beta 109.471
_cell_angle_gamma 109.471
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2C3
_chemical_formula_sum 'Dy8 C12'
_cell_vol... |
Sr2VW | Fm-3m | cubic | 3 | null | null | null | null | Sr2VW is Heusler structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded in a body-centered cubic geometry to four equivalent V(1) and four equivalent W(1) atoms. V(1) is bonded in a body-centered cubic geometry to eight equivalent Sr(1) atoms. W(1) is bonded in a body-centered cubic geometry to eig... | Sr2VW is Heusler structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded in a body-centered cubic geometry to four equivalent V(1) and four equivalent W(1) atoms. All Sr(1)-V(1) bond lengths are 3.34 Å. All Sr(1)-W(1) bond lengths are 3.34 Å. V(1) is bonded in a body-centered cubic geometry to eight... | [CIF]
data_Sr2VW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.448
_cell_length_b 5.448
_cell_length_c 5.448
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VW
_chemical_formula_sum 'Sr2 V1 W1'
_cell_volu... |
Li(CrS2)2 | P2/m | monoclinic | 3 | null | null | null | null | Li(CrS2)2 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, and faces with ... | Li(CrS2)2 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, and faces with ... | [CIF]
data_Li(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.420
_cell_length_b 5.897
_cell_length_c 6.028
_cell_angle_alpha 89.737
_cell_angle_beta 89.998
_cell_angle_gamma 89.999
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(CrS2)2
_chemical_formula_sum 'Li1 Cr2 S4'
_... |
Ca5Cu2Cd | C2/m | monoclinic | 3 | null | null | null | null | Ca5Cu2Cd crystallizes in the monoclinic C2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Cu(2), two equivalent Cu(1), and two equivalent Cd(1) atoms to form a mixture of distorted edge, corner, and face-sharing CaCd2Cu3 trigonal bipyramids. In the second Ca site, Ca(2... | Ca5Cu2Cd crystallizes in the monoclinic C2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Cu(2), two equivalent Cu(1), and two equivalent Cd(1) atoms to form a mixture of distorted edge, corner, and face-sharing CaCd2Cu3 trigonal bipyramids. The Ca(1)-Cu(2) bond length... | [CIF]
data_Ca5CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.905
_cell_length_b 7.905
_cell_length_c 9.236
_cell_angle_alpha 115.295
_cell_angle_beta 115.295
_cell_angle_gamma 89.979
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5CdCu2
_chemical_formula_sum 'Ca10 Cd2 Cu4'... |
LiCu6OF11 | P1 | triclinic | 3 | null | null | null | null | LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(9) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one F(1), one F(10), one F(11), one F(3), an... | LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(9) atom. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-F(1) bond length is 1.87 Å. The Li(1)-F(2) bond length is 1.87 Å. The Li(1)-F(3) bond length is 2.05 ... | [CIF]
data_LiCu6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.399
_cell_length_b 4.835
_cell_length_c 8.406
_cell_angle_alpha 92.839
_cell_angle_beta 94.338
_cell_angle_gamma 88.666
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu6OF11
_chemical_formula_sum 'Li1 Cu6 O1 F1... |
Li5Mn(CoO4)2 | C2/m | monoclinic | 3 | null | null | null | null | Li5Mn(CoO4)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octah... | Li5Mn(CoO4)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octah... | [CIF]
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.133
_cell_length_b 5.133
_cell_length_c 10.211
_cell_angle_alpha 80.596
_cell_angle_beta 80.596
_cell_angle_gamma 32.845
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn(CoO4)2
_chemical_formula_sum 'Li5 Mn... |
Li3Ga(BO3)2 | P-1 | triclinic | 3 | null | null | null | null | Li3Ga(BO3)2 is Clathrate-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share a cornercorner with one Li(2)O4 tetrahedra, a corne... | Li3Ga(BO3)2 is Clathrate-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share a cornercorner with one Li(2)O4 tetrahedra, a corne... | [CIF]
data_Li3Ga(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.975
_cell_length_b 6.528
_cell_length_c 8.090
_cell_angle_alpha 72.896
_cell_angle_beta 89.193
_cell_angle_gamma 89.678
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ga(BO3)2
_chemical_formula_sum 'Li6 Ga2 B... |
Li8Mn7Fe(BO3)8 | P1 | triclinic | 3 | null | null | null | null | Li8Mn7Fe(BO3)8 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(19), one O(2), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal ... | Li8Mn7Fe(BO3)8 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(19), one O(2), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal ... | [CIF]
data_Li8Mn7Fe(BO3)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.961
_cell_length_b 8.075
_cell_length_c 8.305
_cell_angle_alpha 80.468
_cell_angle_beta 79.272
_cell_angle_gamma 81.665
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8Mn7Fe(BO3)8
_chemical_formula_sum 'Li8... |
Na4Mg(NiO3)2 | Cm | monoclinic | 3 | null | null | null | null | Na4Mg(NiO3)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), an... | Na4Mg(NiO3)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. The Na(1)-O(1) bond length is 2.28 Å. There is one shorter (2.36 Å) and one longer (2.73 Å)... | [CIF]
data_Na4Mg(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.389
_cell_length_b 5.389
_cell_length_c 6.740
_cell_angle_alpha 80.999
_cell_angle_beta 99.001
_cell_angle_gamma 57.567
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Mg(NiO3)2
_chemical_formula_sum 'Na4 Mg1... |
ScPd2In | Fm-3m | cubic | 3 | null | null | null | null | ScPd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Sc(1) and four equivalent In(1) atoms. In(1) is bonded in a distorted body-centered cubic... | ScPd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. All Sc(1)-Pd(1) bond lengths are 2.83 Å. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Sc(1) and four equivalent In(1) atoms. All Pd(1)... | [CIF]
data_ScInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.627
_cell_length_b 4.627
_cell_length_c 4.627
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInPd2
_chemical_formula_sum 'Sc1 In1 Pd2'
_cel... |
Li2AcSn | Fm-3m | cubic | 3 | null | null | null | null | Li2AcSn is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to four equivalent Ac(1) and four equivalent Sn(1) atoms. Ac(1) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Sn(1) atoms. Sn(1) is bonded in a distorted ... | Li2AcSn is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to four equivalent Ac(1) and four equivalent Sn(1) atoms. All Li(1)-Ac(1) bond lengths are 3.13 Å. All Li(1)-Sn(1) bond lengths are 3.13 Å. Ac(1) is bonded in a 14-coordinate geometry to eigh... | [CIF]
data_Li2AcSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.107
_cell_length_b 5.107
_cell_length_c 5.107
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AcSn
_chemical_formula_sum 'Li2 Ac1 Sn1'
_cel... |
Fe3(PO4)4 | P2_1/c | monoclinic | 3 | null | null | null | null | Fe3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent... | Fe3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent... | [CIF]
data_Fe3(PO4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.134
_cell_length_b 8.537
_cell_length_c 15.736
_cell_angle_alpha 66.790
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3(PO4)4
_chemical_formula_sum 'Fe6 P8 O32'
... |
LuTc2 | P6_3/mmc | hexagonal | 3 | null | null | null | null | LuTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded in a 12-coordinate geometry to three equivalent Tc(1) and nine equivalent Tc(2) atoms. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded to six equivalent Lu(1) and six equivalent Tc(2) a... | LuTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded in a 12-coordinate geometry to three equivalent Tc(1) and nine equivalent Tc(2) atoms. All Lu(1)-Tc(1) bond lengths are 3.10 Å. There are three shorter (3.10 Å) and six longer (3.11 Å) Lu(1)-Tc(2) bond lengths. T... | [CIF]
data_LuTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.292
_cell_length_b 5.291
_cell_length_c 8.722
_cell_angle_alpha 90.003
_cell_angle_beta 89.997
_cell_angle_gamma 119.991
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTc2
_chemical_formula_sum 'Lu4 Tc8'
_cell_volum... |
Mg6TiFeO8 | P4/mmm | tetragonal | 3 | null | null | null | null | Mg6TiFeO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with... | Mg6TiFeO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with... | [CIF]
data_Mg6TiFeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.699
_cell_length_b 4.275
_cell_length_c 4.275
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6TiFeO8
_chemical_formula_sum 'Mg6 Ti1 Fe1 O... |
Li2Mg3Ti6O16 | P2_1 | monoclinic | 3 | null | null | null | null | Li2Mg3Ti6O16 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(2), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(3)O4... | Li2Mg3Ti6O16 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(2), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(3)O4... | [CIF]
data_Li2Mg3Ti6O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.474
_cell_length_b 8.478
_cell_length_c 8.483
_cell_angle_alpha 89.738
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mg3Ti6O16
_chemical_formula_sum 'Li4 Mg6... |
BaMg14Cd | P-6m2 | hexagonal | 3 | null | null | null | null | BaMg14Cd crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded to six Mg(1,1) and six equivalent Mg(3) atoms to form BaMg12 cuboctahedra that share corners with six equivalent Ba(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with six Mg(1,1)Ba2Mg10 cuboctahedra; faces w... | BaMg14Cd crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded to six Mg(1,1) and six equivalent Mg(3) atoms to form BaMg12 cuboctahedra that share corners with six equivalent Ba(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Cd2 cuboctahedra; edges with six Mg(1,1)Ba2Mg10 cuboctahedra; faces w... | [CIF]
data_BaMg14Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.642
_cell_length_b 6.642
_cell_length_c 10.545
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg14Cd
_chemical_formula_sum 'Ba1 Mg14 Cd1'... |
Mg2Ta2SnO8 | C2/c | monoclinic | 3 | null | null | null | null | Mg2Ta2SnO8 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. Ta(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. Sn(1) is bonded to two equivalent O(1) an... | Mg2Ta2SnO8 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. There are a spread of Mg(1)-O(3) bond distances ranging from 2.04-2.49 Å. There are a spread of Mg(1)-O(4) bond distances ranging from 2.00-2.12 Å. Ta(1) is bo... | [CIF]
data_Mg2Ta2SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.865
_cell_length_b 10.865
_cell_length_c 5.332
_cell_angle_alpha 88.081
_cell_angle_beta 88.081
_cell_angle_gamma 32.390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ta2SnO8
_chemical_formula_sum 'Mg4 Ta4 S... |
KSrZrBiO6 | Pnnn | orthorhombic | 3 | null | null | null | null | KSrZrBiO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, corners wit... | KSrZrBiO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, corners wit... | [CIF]
data_KSrZrBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.429
_cell_length_b 8.393
_cell_length_c 8.405
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrZrBiO6
_chemical_formula_sum 'K4 Sr4 Zr4 Bi... |
BaMnSbF | P4/nmm | tetragonal | 3 | null | null | null | null | BaMnSbF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent Sb(1) and four equivalent F(1) atoms. Mn(1) is bonded to four equivalent Sb(1) atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. Sb... | BaMnSbF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent Sb(1) and four equivalent F(1) atoms. All Ba(1)-Sb(1) bond lengths are 3.74 Å. All Ba(1)-F(1) bond lengths are 2.72 Å. Mn(1) is bonded to four equival... | [CIF]
data_BaMnSbF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.605
_cell_length_b 4.605
_cell_length_c 10.049
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMnSbF
_chemical_formula_sum 'Ba2 Mn2 Sb2 F2'
... |
Na2OsO8 | P2_1 | monoclinic | 3 | null | null | null | null | Na2OsO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form distorted NaO4 trigonal pyramids that share a cornercorner with one Na(2)O5 trigonal bipyramid, corners with three equivalent Os... | Na2OsO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form distorted NaO4 trigonal pyramids that share a cornercorner with one Na(2)O5 trigonal bipyramid, corners with three equivalent Os... | [CIF]
data_Na2OsO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.155
_cell_length_b 5.672
_cell_length_c 6.358
_cell_angle_alpha 86.175
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2OsO8
_chemical_formula_sum 'Na4 Os2 O16'
_ce... |
YbH2 | Pnma | orthorhombic | 3 | null | null | null | null | YbH2 crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 11-coordinate geometry to five equivalent H(1) and six equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded to six equivalent Yb(1) atoms to form HYb6 octahedra that share corners with twelve equivalen... | YbH2 crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 11-coordinate geometry to five equivalent H(1) and six equivalent H(2) atoms. There are a spread of Yb(1)-H(1) bond distances ranging from 2.16-2.54 Å. There are a spread of Yb(1)-H(2) bond distances ranging from 2.48-2.51 Å. There are two ine... | [CIF]
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.741
_cell_length_b 3.741
_cell_length_c 5.013
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.990
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbH2
_chemical_formula_sum 'Yb2 H4'
_cell_volume ... |
BaNbTc2 | Fm-3m | cubic | 3 | null | null | null | null | BaNbTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded in a body-centered cubic geometry to six equivalent Nb(1) and eight equivalent Tc(1) atoms. Nb(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ba(1) and eight equivalent Tc(1) atoms. Tc(1) is bonded... | BaNbTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded in a body-centered cubic geometry to six equivalent Nb(1) and eight equivalent Tc(1) atoms. All Ba(1)-Nb(1) bond lengths are 3.41 Å. All Ba(1)-Tc(1) bond lengths are 2.95 Å. Nb(1) is bonded in a distorted body-centered cubic ... | [CIF]
data_BaNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.816
_cell_length_b 4.816
_cell_length_c 4.816
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNbTc2
_chemical_formula_sum 'Ba1 Nb1 Tc2'
_cel... |
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