formula stringlengths 1 61 | spg_symbol stringlengths 2 10 | crystal_system stringclasses 7
values | dimensionality int64 0 3 | gga_gga+u_r2scan_energy_above_hull null | gga_gga+u_r2scan_formation_energy_per_atom null | gga_gga+u_energy_above_hull null | gga_gga+u_formation_energy_per_atom null | description stringlengths 123 70.2k | description_w_bondlengths stringlengths 140 79.7k | cifstr stringlengths 626 2.8k |
|---|---|---|---|---|---|---|---|---|---|---|
LiB3Bi4O11 | C2/c | monoclinic | 3 | null | null | null | null | LiB3Bi4O11 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent O(1) and two equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In ... | LiB3Bi4O11 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Li(1)-O(1) bond lengths are 2.12 Å. Both Li(1)-O(3) bond lengths are 2.06 Å. There are two inequivalent B sites. In the first B site, B(1) is ... | [CIF]
data_LiBi4B3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.533
_cell_length_b 6.533
_cell_length_c 12.403
_cell_angle_alpha 83.089
_cell_angle_beta 83.089
_cell_angle_gamma 88.841
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBi4B3O11
_chemical_formula_sum 'Li2 Bi8 B6... |
Ca11GaSb9 | Iba2 | orthorhombic | 3 | null | null | null | null | Ca11GaSb9 crystallizes in the orthorhombic Iba2 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Sb(1), one Sb(2), one Sb(3), one Sb(4), and two equivalent Sb(5) atoms to form distorted corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 36-... | Ca11GaSb9 crystallizes in the orthorhombic Iba2 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Sb(1), one Sb(2), one Sb(3), one Sb(4), and two equivalent Sb(5) atoms to form distorted corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 36-... | [CIF]
data_Ca11GaSb9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.036
_cell_length_b 12.036
_cell_length_c 12.036
_cell_angle_alpha 120.986
_cell_angle_beta 117.277
_cell_angle_gamma 91.540
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca11GaSb9
_chemical_formula_sum 'Ca22 Ga2... |
KLiWO4 | P6_3mc | hexagonal | 3 | null | null | null | null | KLiWO4 is Cuprite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure consists of two 7440-09-7 atoms inside a LiWO4 framework. In the LiWO4 framework, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent W(1)O4 te... | KLiWO4 is Cuprite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure consists of two 7440-09-7 atoms inside a LiWO4 framework. In the LiWO4 framework, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent W(1)O4 te... | [CIF]
data_KLiWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.057
_cell_length_b 6.057
_cell_length_c 9.959
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiWO4
_chemical_formula_sum 'K2 Li2 W2 O8'
_cel... |
Rb4Co(PO4)6 | C2/m | monoclinic | 3 | null | null | null | null | Rb4Co(PO4)6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geo... | Rb4Co(PO4)6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. Both Rb(1)-O(3) bond lengths are 3.12 Å. Both Rb(1)-O(4) bon... | [CIF]
data_Rb4Co(PO4)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.820
_cell_length_b 8.820
_cell_length_c 9.748
_cell_angle_alpha 108.807
_cell_angle_beta 115.611
_cell_angle_gamma 99.553
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4Co(PO4)6
_chemical_formula_sum 'Rb4 Co1... |
Eu16Sb11 | P2_12_12 | orthorhombic | 3 | null | null | null | null | Eu16Sb11 crystallizes in the orthorhombic P2_12_12 space group. There are nine inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), one Sb(6), and two equivalent Sb(2) atoms. In the second Eu site, Eu(2) is bonded in a 6-coordinate geometry to one S... | Eu16Sb11 crystallizes in the orthorhombic P2_12_12 space group. There are nine inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), one Sb(6), and two equivalent Sb(2) atoms. The Eu(1)-Sb(1) bond length is 3.34 Å. The Eu(1)-Sb(3) bond length is 3.34... | [CIF]
data_Eu16Sb11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.761
_cell_length_b 12.741
_cell_length_c 12.720
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu16Sb11
_chemical_formula_sum 'Eu32 Sb22'
_... |
Sr3TaCoO7 | P1 | triclinic | 3 | null | null | null | null | Sr3TaCoO7 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(13), one O(14), two equivalent O(11), two equivalent O(12), and two equivalent O(17) atoms. In the second Sr sit... | Sr3TaCoO7 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(13), one O(14), two equivalent O(11), two equivalent O(12), and two equivalent O(17) atoms. The Sr(1)-O(13) bond... | [CIF]
data_Sr3TaCoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.935
_cell_length_b 3.966
_cell_length_c 11.148
_cell_angle_alpha 100.225
_cell_angle_beta 100.137
_cell_angle_gamma 90.027
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TaCoO7
_chemical_formula_sum 'Sr3 Ta1 Co... |
KMnO6I | P312 | trigonal | 3 | null | null | null | null | KMnO6I crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. Mn(1) is bonded to six... | KMnO6I crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. All K(1)-O(1) bond len... | [CIF]
data_KMnIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.128
_cell_length_b 5.128
_cell_length_c 6.128
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnIO6
_chemical_formula_sum 'K1 Mn1 I1 O6'
_cel... |
Na3Os | P6_3/mmc | hexagonal | 3 | null | null | null | null | Na3Os crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded in a distorted see-saw-like geometry to four equivalent Os(1) atoms. Os(1) is bonded to twelve equivalent Na(1) atoms to form a mixture of face and corner-sharing OsNa12 cuboctahedra. | Na3Os crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded in a distorted see-saw-like geometry to four equivalent Os(1) atoms. There are two shorter (3.16 Å) and two longer (3.22 Å) Na(1)-Os(1) bond lengths. Os(1) is bonded to twelve equivalent Na(1) atoms to form a mixture of face and corner-sharing Os... | [CIF]
data_Na3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.441
_cell_length_b 6.441
_cell_length_c 5.283
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Os
_chemical_formula_sum 'Na6 Os2'
_cell_volum... |
Tm3Hg | Pm-3m | cubic | 3 | null | null | null | null | Tm3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Tm(1) is bonded to eight equivalent Tm(1) and four equivalent Hg(1) atoms to form distorted TmTm8Hg4 cuboctahedra that share corners with twelve equivalent Tm(1)Tm8Hg4 cuboctahedra, edges with eight equivalent Hg(1)Tm12 cuboctahedra, ... | Tm3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Tm(1) is bonded to eight equivalent Tm(1) and four equivalent Hg(1) atoms to form distorted TmTm8Hg4 cuboctahedra that share corners with twelve equivalent Tm(1)Tm8Hg4 cuboctahedra, edges with eight equivalent Hg(1)Tm12 cuboctahedra, ... | [CIF]
data_Tm3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.743
_cell_length_b 4.743
_cell_length_c 4.743
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Hg
_chemical_formula_sum 'Tm3 Hg1'
_cell_volume... |
Mg(NiO2)2 | Cmcm | orthorhombic | 3 | null | null | null | null | Mg(NiO2)2 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Ni(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahed... | Mg(NiO2)2 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Mg(1)-O(2) bond lengths are 2.04 Å. Both Mg(1)-O(3) bond lengths are 2.55 Å. All Mg(1)-O(1) bond lengths are 2.23 Å. Ni(1) is bonded t... | [CIF]
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.978
_cell_length_b 4.978
_cell_length_c 9.345
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 146.063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(NiO2)2
_chemical_formula_sum 'Mg2 Ni4 O8'
... |
Pr4Se3(O5F3)2 | P1 | triclinic | 3 | null | null | null | null | Pr4Se3(O5F3)2 crystallizes in the triclinic P1 space group. There are eight inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 10-coordinate geometry to one O(10), one O(18), one O(5), one O(8), one F(1), one F(12), one F(2), one F(4), one F(5), and one F(6) atom. In the second Pr site, Pr(2) is bonded i... | Pr4Se3(O5F3)2 crystallizes in the triclinic P1 space group. There are eight inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 10-coordinate geometry to one O(10), one O(18), one O(5), one O(8), one F(1), one F(12), one F(2), one F(4), one F(5), and one F(6) atom. The Pr(1)-O(10) bond length is 2.60 Å. T... | [CIF]
data_Pr4Se3(O5F3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.877
_cell_length_b 11.877
_cell_length_c 8.441
_cell_angle_alpha 81.326
_cell_angle_beta 81.326
_cell_angle_gamma 35.288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4Se3(O5F3)2
_chemical_formula_sum 'Pr8... |
RbInP2O7 | P2_1/c | monoclinic | 3 | null | null | null | null | RbInP2O7 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(5), one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form InO6 ... | RbInP2O7 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(5), one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. The Rb(1)-O(1) bond length is 3.42 Å. The Rb(1)-O(3) bond length is 2.92 Å. The Rb(1)-O(5) bond leng... | [CIF]
data_RbInP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.572
_cell_length_b 7.650
_cell_length_c 8.647
_cell_angle_alpha 74.562
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInP2O7
_chemical_formula_sum 'Rb4 In4 P8 O28... |
KBaCeWO6 | F-43m | cubic | 3 | null | null | null | null | KBaCeWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 ... | KBaCeWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 ... | [CIF]
data_KBaCeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.074
_cell_length_b 6.074
_cell_length_c 6.074
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaCeWO6
_chemical_formula_sum 'K1 Ba1 Ce1 W1 O... |
SrLaVO4 | Cmcm | orthorhombic | 3 | null | null | null | null | SrLaVO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four eq... | SrLaVO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Both Sr(1)-O(1) bond lengths are 2.79 Å. There is one shorter (2.41 Å) and two longer (2.79 Å) Sr(1)-... | [CIF]
data_SrLaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.521
_cell_length_b 5.555
_cell_length_c 6.960
_cell_angle_alpha 90.037
_cell_angle_beta 113.334
_cell_angle_gamma 89.997
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaVO4
_chemical_formula_sum 'Sr2 La2 V2 O8'
_... |
V3Ni(PO4)4 | Pm | monoclinic | 3 | null | null | null | null | V3Ni(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 octahedra, a cornercorner with on... | V3Ni(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 octahedra, a cornercorner with on... | [CIF]
data_V3Ni(PO4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.868
_cell_length_b 4.855
_cell_length_c 10.019
_cell_angle_alpha 89.667
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Ni(PO4)4
_chemical_formula_sum 'V3 Ni1 P4 ... |
TiS2 | P6/mmm | hexagonal | 3 | null | null | null | null | TiS2 crystallizes in the hexagonal P6/mmm space group. Ti(1) is bonded to twelve equivalent S(1) atoms to form a mixture of distorted edge and face-sharing TiS12 cuboctahedra. S(1) is bonded in a 9-coordinate geometry to six equivalent Ti(1) and three equivalent S(1) atoms. | TiS2 crystallizes in the hexagonal P6/mmm space group. Ti(1) is bonded to twelve equivalent S(1) atoms to form a mixture of distorted edge and face-sharing TiS12 cuboctahedra. All Ti(1)-S(1) bond lengths are 2.89 Å. S(1) is bonded in a 9-coordinate geometry to six equivalent Ti(1) and three equivalent S(1) atoms. All S... | [CIF]
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.314
_cell_length_b 4.314
_cell_length_c 2.931
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti1 S2'
_cell_volume ... |
(Bi)5(AlCl4)3 | R-3c | trigonal | 0 | null | null | null | null | (Bi)5(AlCl4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of thirty 7440-69-9 atoms and eighteen AlCl4 clusters. In each AlCl4 cluster, Al(1) is bonded in a tetrahedral geometry to two equivalent Cl(1) and two equivalent Cl(2) atom... | (Bi)5(AlCl4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of thirty 7440-69-9 atoms and eighteen AlCl4 clusters. In each AlCl4 cluster, Al(1) is bonded in a tetrahedral geometry to two equivalent Cl(1) and two equivalent Cl(2) atom... | [CIF]
data_Al3Bi5Cl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.167
_cell_length_b 12.167
_cell_length_c 12.167
_cell_angle_alpha 58.428
_cell_angle_beta 58.428
_cell_angle_gamma 58.428
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Bi5Cl12
_chemical_formula_sum 'Al6 Bi10... |
Rb2Cr2O7 | P2_1/c | monoclinic | 3 | null | null | null | null | Rb2Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geomet... | Rb2Cr2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. The Rb(1)-O(3) bond length is 2.87 Å. The Rb(1)-O(4) bond lengt... | [CIF]
data_Rb2Cr2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.592
_cell_length_b 7.663
_cell_length_c 15.214
_cell_angle_alpha 63.758
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Cr2O7
_chemical_formula_sum 'Rb8 Cr8 O28'
_... |
HfN | Fm-3m | cubic | 3 | null | null | null | null | HfN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded to six equivalent N(1) atoms to form a mixture of corner and edge-sharing HfN6 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to six equivalent Hf(1) atoms to form a mixture of corner and edge-sh... | HfN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded to six equivalent N(1) atoms to form a mixture of corner and edge-sharing HfN6 octahedra. The corner-sharing octahedra are not tilted. All Hf(1)-N(1) bond lengths are 2.26 Å. N(1) is bonded to six equivalent Hf(1) atoms... | [CIF]
data_HfN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.190
_cell_length_b 3.190
_cell_length_c 3.190
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfN
_chemical_formula_sum 'Hf1 N1'
_cell_volume 22... |
RbK2MnF6 | Fm-3m | cubic | 3 | null | null | null | null | RbK2MnF6 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to six equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. K(1) is bonded to twelve equivalent F(1) a... | RbK2MnF6 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to six equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Rb(1)-F(1) bond lengths are 2.62 Å. K(... | [CIF]
data_K2RbMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.471
_cell_length_b 6.471
_cell_length_c 6.471
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbMnF6
_chemical_formula_sum 'K2 Rb1 Mn1 F6'
... |
Fe3O4 | Pm | monoclinic | 3 | null | null | null | null | Fe3O4 is Hausmannite structured and crystallizes in the monoclinic Pm space group. There are twenty inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(17), one O(20), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a co... | Fe3O4 is Hausmannite structured and crystallizes in the monoclinic Pm space group. There are twenty inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(17), one O(20), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share a cornercorner with one Fe(15)O4 tetrahedra, a co... | [CIF]
data_Fe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.042
_cell_length_b 6.042
_cell_length_c 6.053
_cell_angle_alpha 90.843
_cell_angle_beta 119.510
_cell_angle_gamma 119.453
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O4
_chemical_formula_sum 'Fe6 O8'
_cell_volum... |
Y2HfO5 | Cmcm | orthorhombic | 3 | null | null | null | null | Y2HfO5 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(1), and three equivalent O(2) atoms. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing HfO6 octahedra. The corner-sh... | Y2HfO5 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(1), and three equivalent O(2) atoms. The Y(1)-O(3) bond length is 2.44 Å. There is one shorter (2.18 Å) and one longer (2.25 Å) Y(1)-O(1) bond length. There are two shorter (2.20 Å) and one ... | [CIF]
data_Y2HfO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.082
_cell_length_b 5.948
_cell_length_c 10.807
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 110.067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2HfO5
_chemical_formula_sum 'Y4 Hf2 O10'
_cell... |
SrCaNdFeO6 | F-43m | cubic | 3 | null | null | null | null | SrCaNdFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Nd(... | SrCaNdFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Nd(... | [CIF]
data_SrCaNdFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.841
_cell_length_b 5.841
_cell_length_c 5.841
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaNdFeO6
_chemical_formula_sum 'Sr1 Ca1 Nd1... |
Y2ReO5 | P4/n | tetragonal | 3 | null | null | null | null | Y2ReO5 crystallizes in the tetragonal P4/n space group. Y(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), three equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) ato... | Y2ReO5 crystallizes in the tetragonal P4/n space group. Y(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), three equivalent O(1), and three equivalent O(2) atoms. The Y(1)-O(3) bond length is 2.24 Å. The Y(1)-O(4) bond length is 2.24 Å. There are a spread of Y(1)-O(1) bond distances ranging from 2.39-2.49... | [CIF]
data_Y2ReO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.498
_cell_length_b 8.498
_cell_length_c 5.629
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2ReO5
_chemical_formula_sum 'Y8 Re4 O20'
_cell_v... |
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