cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320960
title: Materials Data on Mg2TaNiO6 by Materials Project

description: Mg2TaNiO6 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 6-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.73 Å. In the second 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 2.06–2.68 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.02 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Ni–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ta5+, and one Ni3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+, one Ta5+, and one Ni3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ni3+ atoms to form distorted corner-sharing OMg2Ni2 trigonal pyramids.
DOI: 10.17188/1320961
title: Materials Data on TaZn2CoO6 by Materials Project

description: TaCoZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–O bond distances ranging from 1.91–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Co3+, and three Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Co3+, and three Zn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted OTa2Zn2 trigonal pyramids that share corners with two equivalent OZn2Co2 tetrahedra and corners with two equivalent OTa2Zn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form distorted OZn2Co2 tetrahedra that share corners with two equivalent OZn2Co2 tetrahedra and corners with two equivalent OTa2Zn2 trigonal pyramids.
DOI: 10.17188/1320962
title: Materials Data on Mg2TaMoO6 by Materials Project

description: Mg2TaMoO6 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 distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.26 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are three shorter (2.07 Å) and one longer (2.10 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ta–O bond distances ranging from 1.96–2.09 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Mo3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Mo3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted OMg2Ta2 trigonal pyramids that share corners with two equivalent OMg2Mo2 tetrahedra and corners with two equivalent OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Mo3+ atoms to form distorted OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra and corners with two equivalent OMg2Ta2 trigonal pyramids.
DOI: 10.17188/1320963
title: Materials Data on Ca2TaFeO6 by Materials Project

description: Ca2TaFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.71 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra.
DOI: 10.17188/1320964
title: Materials Data on Ca2TaCoO6 by Materials Project

description: Ca2TaCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.68 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Co–O bond distances ranging from 1.98–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra.
DOI: 10.17188/1320965
title: Materials Data on Ca2TaMoO6 by Materials Project

description: Ca2TaMoO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Ta–O bond distances ranging from 1.98–2.06 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Mo–O bond distances ranging from 2.11–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Mo3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Mo3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Mo3+ atoms to form distorted corner-sharing OCa2Mo2 tetrahedra.
DOI: 10.17188/1320966
title: Materials Data on TaVZn2O6 by Materials Project

description: TaVZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of V–O bond distances ranging from 2.05–2.07 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 a spread of Zn–O bond distances ranging from 2.02–2.35 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.10 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one V3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one V3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent V3+ and two Zn2+ atoms to form distorted corner-sharing OV2Zn2 tetrahedra.
DOI: 10.17188/1320967
title: Materials Data on TaMnZn2O6 by Materials Project

description: TaMnZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Mn–O bond distances ranging from 1.92–2.28 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Mn3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+, one Mn3+, and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mn3+ and two Zn2+ atoms to form corner-sharing OMn2Zn2 tetrahedra.
DOI: 10.17188/1320968
title: Materials Data on BaTl(WO3)2 (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: 10.17188/1320970
title: Materials Data on Ca2TaNiO6 by Materials Project

description: Ca2TaNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Ni3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ni3+ atoms to form distorted corner-sharing OCa2Ni2 tetrahedra.
DOI: 10.17188/1320972
title: Materials Data on TaZn2CrO6 by Materials Project

description: TaCrZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Cr–O bond distances ranging from 2.02–2.06 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 a spread of Zn–O bond distances ranging from 2.00–2.31 Å. 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 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Cr3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Cr3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Cr3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Cr2 tetrahedra.
DOI: 10.17188/1320973
title: Materials Data on Ca2TaCrO6 (SG:11) 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: 10.17188/1320984
title: Materials Data on TaZn2NiO6 by Materials Project

description: TaNiZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are four shorter (1.98 Å) and two longer (2.02 Å) Ta–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Ni3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Ni3+, and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ni3+ and two Zn2+ atoms to form corner-sharing OZn2Ni2 tetrahedra.
DOI: 10.17188/1320985
title: Materials Data on Mg2TaWO6 by Materials Project

description: Mg2TaWO6 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 distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.25 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ta–O bond distances ranging from 1.97–2.09 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are four shorter (2.15 Å) and two longer (2.19 Å) W–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one W3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one W3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OMg2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent W3+ atoms to form distorted corner-sharing OMg2W2 tetrahedra.
DOI: 10.17188/1320986
title: Materials Data on TaZn2MoO6 by Materials Project

description: TaMoZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent MoO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent TaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are four shorter (2.15 Å) and two longer (2.18 Å) Mo–O bond lengths. 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 a spread of Zn–O bond distances ranging from 2.01–2.29 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 67–81°. There are three shorter (2.05 Å) and one longer (2.11 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Mo3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Mo3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra.
DOI: 10.17188/1320987
title: Materials Data on Mg3Si4(SbO7)2 (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: 10.17188/1320988
title: Materials Data on Sr2YAlFe2O7 (SG:46) 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: 10.17188/1320989
title: Materials Data on Ca3V2(GeO4)3 by Materials Project

description: Ca3V2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.41 Å) and four longer (2.55 Å) Ca–O bond lengths. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All V–O bond lengths are 2.05 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V3+, and one Ge4+ atom.