cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320861
title: Materials Data on Ca2NiSbO6 by Materials Project

description: Ca2NiSbO6 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 2.35–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.76 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 SbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ni–O bond distances ranging from 1.99–2.20 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ni3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ni3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ni3+ atoms to form distorted corner-sharing OCa2Ni2 tetrahedra.
DOI: 10.17188/1320862
title: Materials Data on Ca2TaTiO6 by Materials Project

description: Ca2TiTaO6 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 2.37–2.75 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. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Ta4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Ta4+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ta4+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra.
DOI: 10.17188/1320863
title: Materials Data on Y(CuO2)2 by Materials Project

description: (CuO2)(Y)(CuO2) is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. All Y–O bond lengths are 2.15 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYCu3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYCu3 tetrahedra.
DOI: 10.17188/1320864
title: Materials Data on Ca2CoSbO6 by Materials Project

description: Ca2CoSbO6 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 2.34–2.70 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 2.34–2.70 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 SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Co–O bond distances ranging from 1.97–2.11 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra.
DOI: 10.17188/1320865
title: Materials Data on Al(CuO2)2 by Materials Project

description: Al(CuO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six CuO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.05 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Al–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cu+2.50+ and one Al3+ atom.
DOI: 10.17188/1320866
title: Materials Data on Ca2TaCuO6 by Materials Project

description: Ca2TaCuO6 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 2.34–2.77 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 2.31–2.65 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Cu–O bond distances ranging from 1.94–2.26 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 Cu3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Cu3+ 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 Cu3+ atoms to form corner-sharing OCa2Cu2 tetrahedra.
DOI: 10.17188/1320867
title: Materials Data on Zn2SbWO6 by Materials Project

description: WZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of W–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–79°. There are a spread of Zn–O bond distances ranging from 2.01–2.14 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent WO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sb–O bond distances ranging from 2.25–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two equivalent Sb3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent W5+ and two Zn2+ atoms to form distorted corner-sharing OZn2W2 tetrahedra.
DOI: 10.17188/1320868
title: Materials Data on Ca2SbWO6 by Materials Project

description: Ca2WSbO6 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 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.91 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of W–O bond distances ranging from 1.96–2.13 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Sb–O bond distances ranging from 2.18–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb3+ atoms to form distorted OCa2Sb2 tetrahedra that share corners with two equivalent OCa2Sb2 tetrahedra and corners with two equivalent OCa2W2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent W5+ atoms to form distorted OCa2W2 trigonal pyramids that share corners with two equivalent OCa2Sb2 tetrahedra and corners with two equivalent OCa2W2 trigonal pyramids.
DOI: 10.17188/1320869
title: Materials Data on Mg2TaTiO6 by Materials Project

description: Mg2TiTaO6 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 2.06–2.73 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 2.09–2.72 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 2.03–2.05 Å. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ta–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ti4+, and one Ta4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ti4+, and one Ta4+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta4+ atoms to form distorted corner-sharing OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OMg2Ti2 trigonal pyramids.
DOI: 10.17188/1320870
title: Materials Data on Mg2TaBiO6 by Materials Project

description: Mg2TaBiO6 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 to four O2- atoms to form distorted MgO4 trigonal pyramids that share corners with four equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–84°. There are a spread of Mg–O bond distances ranging from 2.02–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 58–80°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ta–O bond distances ranging from 1.96–2.18 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent TaO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Bi–O bond distances ranging from 2.29–2.44 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 Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ta5+, and one Bi3+ 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 Bi3+ atoms to form distorted corner-sharing OMg2Bi2 tetrahedra.
DOI: 10.17188/1320871
title: Materials Data on Zn2NiSbO6 by Materials Project

description: NiZn2SbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Ni–O bond distances ranging from 1.95–2.15 Å. There are two inequivalent Zn2+ sites. In the first 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 2.04–2.69 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.66 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni3+, two equivalent Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ni3+, three Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form distorted OZn2Sb2 tetrahedra that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Ni2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ni3+ and two Zn2+ atoms to form distorted OZn2Ni2 trigonal pyramids that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Ni2 trigonal pyramids.
DOI: 10.17188/1320872
title: Materials Data on Ca3Ti2(Si2O7)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: 10.17188/1320873
title: Materials Data on Ca2SbMoO6 by Materials Project

description: Ca2MoSbO6 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 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.82 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are two shorter (2.11 Å) and four longer (2.19 Å) Mo–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are four shorter (2.00 Å) and two longer (2.10 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mo5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mo5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Mo5+ atoms to form distorted corner-sharing OCa2Mo2 tetrahedra.
DOI: 10.17188/1320874
title: Materials Data on Mg2TaCuO6 by Materials Project

description: Mg2TaCuO6 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 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.72 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.67 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Ta–O bond distances ranging from 1.97–2.02 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cu–O bond distances ranging from 1.93–2.15 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 Cu3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+, one Ta5+, and one Cu3+ 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 OMg2Cu2 tetrahedra and corners with two equivalent OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Cu3+ atoms to form distorted OMg2Cu2 tetrahedra that share corners with two equivalent OMg2Cu2 tetrahedra and corners with two equivalent OMg2Ta2 trigonal pyramids.
DOI: 10.17188/1320875
title: Materials Data on Mg2Nb2CrO8 (SG:9) 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