cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319240
title: Materials Data on Y(CuS2)3 by Materials Project

description: Y(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.62–3.16 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.43 Å. In the second Cu3+ site, Cu3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.77 Å. In the third Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Cu3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+ and three Cu3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom.
DOI: 10.17188/1319242
title: Materials Data on ZnFe2O5 by Materials Project

description: Fe2ZnO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form a mixture of corner and edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.01 Å. In the second Fe site, Fe is bonded to five O atoms to form a mixture of corner and edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.01 Å. Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.23 Å. There are five inequivalent O sites. In the first O site, O is bonded to two Fe and two equivalent Zn atoms to form distorted corner-sharing OZn2Fe2 tetrahedra. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two equivalent Zn atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two equivalent Zn atoms.
DOI: 10.17188/1319243
title: Materials Data on PrCr2O6 by Materials Project

description: PrCr2O6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.91 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Cr–O bond distances ranging from 1.80–2.03 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Cr–O bond distances ranging from 1.80–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Cr+4.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Cr+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms.
DOI: 10.17188/1319244
title: Materials Data on VP2O7 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319245
title: Materials Data on Pr(NiO3)2 by Materials Project

description: Pr(NiO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.74 Å. In the second Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.76 Å. There are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Ni–O bond distances ranging from 1.83–1.87 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ni–O bond distances ranging from 1.97–2.04 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ni–O bond distances ranging from 1.83–1.87 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr4+ and two Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Ni4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Ni4+ atoms.
DOI: 10.17188/1319246
title: Materials Data on CaV2CoO7 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319247
title: Materials Data on CaV4O8 (SG:8) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319248
title: Materials Data on Ni(PO3)4 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319249
title: Materials Data on CaLa2SbO6 by Materials Project

description: CaLa2SbO6 is Ilmenite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Ca–O bond lengths are 2.35 Å. La+2.50+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.36 Å) and three longer (2.71 Å) La–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Sb–O bond lengths are 2.16 Å. O2- is bonded to one Ca2+, two equivalent La+2.50+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCaLa2Sb trigonal pyramids.
DOI: 10.17188/1319250
title: Materials Data on La2MgBiO6 by Materials Project

description: MgLa2BiO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Mg–O bond lengths are 2.11 Å. La+2.50+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All La–O bond lengths are 2.35 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Bi–O bond lengths are 2.25 Å. O2- is bonded in a 3-coordinate geometry to one Mg2+, one La+2.50+, and one Bi5+ atom.
DOI: 10.17188/1319251
title: Materials Data on FeN by Materials Project

description: FeN crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two FeN ribbons oriented in the (1, 1, 0) direction. Fe3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.72 Å. N3- is bonded in a linear geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1319252
title: Materials Data on Ca2MnN2 by Materials Project

description: Ca2MnN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.48–2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.54 Å. Mn2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.80–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–35°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing NCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–35°.
DOI: 10.17188/1319253
title: Materials Data on Mg2TiN2 by Materials Project

description: Mg2TiN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing MgN5 square pyramids. There are a spread of Mg–N bond distances ranging from 2.21–2.34 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Mg–N bond distances ranging from 2.11–2.24 Å. Ti2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of Ti–N bond distances ranging from 1.91–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Ti2+ atom to form a mixture of edge and corner-sharing NMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the second N3- site, N3- is bonded to four Mg2+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NMg4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–13°.
DOI: 10.17188/1319254
title: Materials Data on Mg2AgSbO6 by Materials Project

description: Mg2AgSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.62 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.13 Å. Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent AgO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Ag–O bond distances ranging from 2.04–2.63 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Sb–O bond distances ranging from 1.94–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one Ag3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mg2+, one Ag3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form OMg2Sb2 tetrahedra that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Ag2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ag3+ atoms to form distorted OMg2Ag2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Ag2 trigonal pyramids.
DOI: 10.17188/1319255
title: Materials Data on TiZn2SbO6 by Materials Project

description: TiZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ti–O bond distances ranging from 1.96–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.12 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are four shorter (2.11 Å) and two longer (2.12 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra.
DOI: 10.17188/1319256
title: Materials Data on Mg(TiN)2 by Materials Project

description: Mg(TiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(TiN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.08 Å. Ti2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Ti–N bond lengths are 1.90 Å. N3- is bonded to two equivalent Mg2+ and two equivalent Ti2+ atoms to form corner-sharing NMg2Ti2 tetrahedra.
DOI: 10.17188/1319257
title: Materials Data on SbO2 by Materials Project

description: SbO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SbO2 sheet oriented in the (0, 1, 1) direction. there are four inequivalent Sb sites. In the first Sb site, Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO6 octahedra and edges with four SbO5 square pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Sb–O bond distances ranging from 2.06–2.35 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO5 square pyramids and edges with four SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.93–2.17 Å. In the third Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO5 square pyramids and edges with four SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.93–2.17 Å. In the fourth Sb site, Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO6 octahedra and edges with four SbO5 square pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Sb–O bond distances ranging from 2.05–2.34 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Sb atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Sb atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms.
DOI: 10.17188/1319258
title: Materials Data on WF4 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319259
title: Materials Data on ZnSnO2 by Materials Project

description: ZnSnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.04 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.06 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.13–2.23 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Sn2+ atoms. In the third O2- site, O2- is bonded to three Zn2+ and one Sn2+ atom to form corner-sharing OZn3Sn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1319260
title: Materials Data on CrO2 by Materials Project

description: CrO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.82 Å) and one longer (1.88 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra and edges with four equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Cr4+ atoms.
DOI: 10.17188/1319261
title: Materials Data on La2ZnNiO6 by Materials Project

description: La2NiZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.78 Å. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ni–O bond lengths are 1.89 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Zn–O bond lengths are 2.06 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ni4+, and one Zn2+ atom.
DOI: 10.17188/1319262
title: Materials Data on La2ZnCoO6 (SG:148) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319263
title: Materials Data on Ba2Mn4Tl2Zn3O12 (SG:139) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319264
title: Materials Data on AlSbO3 by Materials Project

description: AlSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one aluminium molecule and one SbO3 framework. In the SbO3 framework, Sb3+ is bonded to six equivalent O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.03 Å. O2- is bonded in a linear geometry to two equivalent Sb3+ atoms.