cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320920
title: Materials Data on Ca3Sn2(GeO4)3 by Materials Project

description: Ca3Sn2(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 (2.46 Å) and four longer (2.61 Å) Ca–O bond lengths. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Sn–O bond lengths are 2.20 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–O bond lengths are 1.81 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Sn3+, and one Ge4+ atom.
DOI: 10.17188/1320921
title: Materials Data on Mg3Ge3(BiO6)2 by Materials Project

description: Mg3Ge3(BiO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.41 Å) and four longer (2.48 Å) Mg–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ge–O bond lengths are 1.79 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Bi–O bond lengths are 2.32 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ge4+, and one Bi3+ atom.
DOI: 10.17188/1320922
title: Materials Data on Ca3Ge3(BiO6)2 by Materials Project

description: Ca3Ge3(BiO6)2 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 (2.50 Å) and four longer (2.61 Å) Ca–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ge–O bond lengths are 1.79 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Bi–O bond lengths are 2.35 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ge4+, and one Bi3+ atom.
DOI: 10.17188/1320923
title: Materials Data on Zn3Ge3(BiO6)2 by Materials Project

description: Zn3Ge3(BiO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.49 Å) Zn–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ge–O bond lengths are 1.79 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Bi–O bond lengths are 2.32 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+, one Ge4+, and one Bi3+ atom.
DOI: 10.17188/1320924
title: Materials Data on Sn2O3 (SG:63) 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: 10.17188/1320925
title: Materials Data on Ca3Ge3(SbO6)2 by Materials Project

description: Ca3Ge3(SbO6)2 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 (2.49 Å) and four longer (2.60 Å) Ca–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.80 Å. Sb3+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Sb–O bond lengths are 2.28 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ge4+, and one Sb3+ atom.
DOI: 10.17188/1320926
title: Materials Data on Mg3Si4(BiO7)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: 10.17188/1320927
title: Materials Data on Ca3Si4(AgO7)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: 10.17188/1320928
title: Materials Data on BiO2 by Materials Project

description: BiO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. All Bi–O bond lengths are 2.30 Å. In the second Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. All Bi–O bond lengths are 2.29 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms.
DOI: 10.17188/1320932
title: Materials Data on Y2Mn3(SiO4)3 (SG:230) 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: 10.17188/1320933
title: Materials Data on Sr2GaCo2O7 (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: 10.17188/1320934
title: Materials Data on Y2V3(SiO4)3 (SG:230) 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: 10.17188/1320935
title: Materials Data on Y2Fe3(SiO4)3 by Materials Project

description: Y2Fe3(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Y–O bond lengths are 2.23 Å. Fe2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.45 Å) Fe–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Fe2+, and one Si4+ atom.
DOI: 10.17188/1320936
title: Materials Data on Y2Co3(SiO4)3 (SG:230) 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: 10.17188/1320937
title: Materials Data on Al(SnO2)2 by Materials Project

description: Al(SnO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.76 Å) and three longer (1.86 Å) Al–O bond length. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six SnO6 octahedra. There are two shorter (2.45 Å) and four longer (2.51 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+ and three Sn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and three equivalent Sn+2.50+ atoms.
DOI: 10.17188/1320938
title: Materials Data on Sr2YNi2O7 (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: 10.17188/1320939
title: Materials Data on Y2Cr3(SiO4)3 (SG:230) 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: 10.17188/1320940
title: Materials Data on Ca3Si4(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: 10.17188/1320941
title: Materials Data on SnO2 (SG:227) 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: 10.17188/1320942
title: Materials Data on SiMoO4 (SG:230) 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: 10.17188/1320943
title: Materials Data on VSiO4 (SG:230) 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: 10.17188/1320944
title: Materials Data on Y2Si3(NiO4)3 by Materials Project

description: Y2Si3(NiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Y–O bond lengths are 2.22 Å. Ni2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.44 Å) Ni–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Ni2+, and one Si4+ atom.
DOI: 10.17188/1320945
title: Materials Data on Ca3Si4(BiO7)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: 10.17188/1320946
title: Materials Data on Al2V3(SiO4)3 (SG:230) 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: 10.17188/1320947
title: Materials Data on CrSiO4 (SG:230) 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: 10.17188/1320948
title: Materials Data on Ti3Zn(P2O7)2 (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: 10.17188/1320949
title: Materials Data on Al2Cr3(SiO4)3 by Materials Project

description: Cr3Al2(SiO4)3 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.23 Å) and four longer (2.47 Å) Cr–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.91 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Cr2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1320950
title: Materials Data on Al2Si3(NiO4)3 (SG:230) 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: 10.17188/1320951
title: Materials Data on SiWO4 (SG:230) 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: 10.17188/1320952
title: Materials Data on Al(WO2)2 by Materials Project

description: Al(WO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six WO6 octahedra. There are four shorter (2.24 Å) and two longer (2.34 Å) W–O bond lengths. In the second W+2.50+ site, W+2.50+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent WO6 octahedra. All W–O bond lengths are 2.19 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There is one shorter (1.79 Å) and three longer (1.80 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent W+2.50+ and one Al3+ atom.
DOI: 10.17188/1320953
title: Materials Data on Ca2TaVO6 by Materials Project

description: Ca2TaVO6 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 2.36–2.75 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 2.36–2.71 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 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 26–29°. There are a spread of V–O bond distances ranging from 1.99–2.10 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 V3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one V3+ 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 V3+ atoms to form distorted corner-sharing OCa2V2 tetrahedra.
DOI: 10.17188/1320954
title: Materials Data on Mg2TaCrO6 (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: 10.17188/1320955
title: Materials Data on Mg2TaFeO6 by Materials Project

description: Mg2TaFeO6 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 2.04–2.73 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 2.09–2.71 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 42–43°. There are four shorter (1.98 Å) and two longer (2.05 Å) Ta–O bond lengths. 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 42–44°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 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 Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ta5+, and one Fe3+ 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 Fe3+ atoms to form distorted corner-sharing OMg2Fe2 trigonal pyramids.
DOI: 10.17188/1320956
title: Materials Data on Mg2TaVO6 by Materials Project

description: Mg2TaVO6 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 2.05–2.70 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 2.10–2.71 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are four shorter (1.98 Å) and two longer (2.04 Å) Ta–O bond lengths. 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 40–43°. There are a spread of V–O bond distances ranging from 2.01–2.07 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 V3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ta5+, and one V3+ 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 V3+ atoms to form distorted corner-sharing OMg2V2 trigonal pyramids.
DOI: 10.17188/1320957
title: Materials Data on Al2Si3(WO4)3 by Materials Project

description: Al2Si3(WO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. W2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.35 Å) and four longer (2.39 Å) W–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.93 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 4-coordinate geometry to two equivalent W2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1320958
title: Materials Data on BiO2 by Materials Project

description: BiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.21 Å. In the second Bi site, Bi is bonded to six O atoms to form distorted edge-sharing BiO6 octahedra. There are four shorter (2.41 Å) and two longer (2.44 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms.
DOI: 10.17188/1320959
title: Materials Data on Mg2TaMnO6 (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