cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321010
title: Materials Data on Zn3Ge3(MoO6)2 by Materials Project

description: Zn3Ge3(MoO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mo–O bond lengths are 2.13 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.47 Å) Zn–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to one Mo3+, two equivalent Zn2+, and one Ge4+ atom.
DOI: 10.17188/1321011
title: Materials Data on Ca3Ni2(GeO4)3 by Materials Project

description: Ca3Ni2(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 (2.39 Å) and four longer (2.52 Å) Ca–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ni–O bond lengths are 2.03 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ni3+, and one Ge4+ atom.
DOI: 10.17188/1321012
title: Materials Data on Mg3Ge3(WO6)2 by Materials Project

description: Mg3Ge3(WO6)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 (2.32 Å) and four longer (2.44 Å) Mg–O bond lengths. W3+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All W–O bond lengths are 2.15 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one W3+, and one Ge4+ atom.
DOI: 10.17188/1321013
title: Materials Data on Sr2YMn2O7 (SG:74) 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: 10.17188/1321014
title: Materials Data on Al(CuO2)2 (SG:88) 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: 10.17188/1321015
title: Materials Data on Al(SnO2)2 by Materials Project

description: Al(SnO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded in a square co-planar geometry to four O2- atoms. All Al–O bond lengths are 1.85 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.22 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two Sn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two Sn+2.50+ atoms.
DOI: 10.17188/1321016
title: Materials Data on Ti2AlO4 by Materials Project

description: Ti2AlO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Ti–O bond lengths. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Ti–O bond lengths. Al3+ is bonded in a square co-planar geometry to four O2- atoms. All Al–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ti+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ti+2.50+ and one Al3+ atom.
DOI: 10.17188/1321017
title: Materials Data on Y(SnO2)2 by Materials Project

description: Y(SnO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.60 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.24 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.22 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Sn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Sn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 tetrahedra.
DOI: 10.17188/1321018
title: Materials Data on CaCuO2 (SG:2) 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: 10.17188/1321019
title: Materials Data on V2Zn3(GeO4)3 by Materials Project

description: V2Zn3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. 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 2.02 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.45 Å) Zn–O bond lengths. 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 53°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to one V3+, two equivalent Zn2+, and one Ge4+ atom.
DOI: 10.17188/1321020
title: Materials Data on Ca3Ge3(MoO6)2 by Materials Project

description: Ca3Ge3(MoO6)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 (2.45 Å) and four longer (2.57 Å) Ca–O bond lengths. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mo–O bond lengths are 2.16 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mo3+, and one Ge4+ atom.
DOI: 10.17188/1321021
title: Materials Data on Ca3Ge3(WO6)2 by Materials Project

description: Ca3Ge3(WO6)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 (2.45 Å) and four longer (2.58 Å) Ca–O bond lengths. W3+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All W–O bond lengths are 2.17 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W3+, and one Ge4+ atom.
DOI: 10.17188/1321023
title: Materials Data on Sr2YV2O7 (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: 10.17188/1321049
title: Materials Data on Y2Si3(WO4)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: 10.17188/1321050
title: Materials Data on Mg3Ni2(GeO4)3 by Materials Project

description: Mg3Ni2(GeO4)3 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 (2.24 Å) and four longer (2.36 Å) Mg–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ni–O bond lengths are 1.99 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ni3+, and one Ge4+ atom.
DOI: 10.17188/1321051
title: Materials Data on Sb2O5 by Materials Project

description: Sb2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Sb–O bond distances ranging from 1.92–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sb5+ atoms.
DOI: 10.17188/1321052
title: Materials Data on Ti2Zn3(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: 10.17188/1321053
title: Materials Data on Sr2YFe2O7 (SG:74) 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: 10.17188/1321054
title: Materials Data on Zn3Ni2(GeO4)3 by Materials Project

description: Ni2Zn3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ni–O bond lengths are 1.98 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.24 Å) and four longer (2.40 Å) Zn–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to one Ni3+, two equivalent Zn2+, and one Ge4+ atom.
DOI: 10.17188/1321055
title: Materials Data on Cr2(GeO4)3 by Materials Project

description: Cr2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Cr–O bond lengths are 1.84 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Ge4+ atom.
DOI: 10.17188/1321056
title: Materials Data on Zn3Ge3(WO6)2 by Materials Project

description: Zn3Ge3(WO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. W3+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All W–O bond lengths are 2.14 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.46 Å) Zn–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to one W3+, two equivalent Zn2+, and one Ge4+ atom.
DOI: 10.17188/1321057
title: Materials Data on Mg3Cr2(GeO4)3 by Materials Project

description: Mg3Cr2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.26 Å) and four longer (2.40 Å) Mg–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Cr–O bond lengths are 2.00 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Cr3+, and one Ge4+ atom.
DOI: 10.17188/1321058
title: Materials Data on Ca3V2(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: 10.17188/1321059
title: Materials Data on Ca3Si4(SnO7)2 by Materials Project

description: Ca3Si4(SnO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.28–2.55 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 1.97–2.26 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–77°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Sn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Sn3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Si4+ atom.
DOI: 10.17188/1321060
title: Materials Data on Si2WO7 by Materials Project

description: WSi2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.88–2.05 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.06 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two WO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Si–O bond distances ranging from 1.54–1.84 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two WO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1321061
title: Materials Data on SiNiO4 by Materials Project

description: NiSiO4 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ni4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.21 Å) and four longer (2.22 Å) Ni–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.65 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ni4+ and one Si4+ atom.
DOI: 10.17188/1321062
title: Materials Data on Sr2Y2Co2O7 (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: 10.17188/1321063
title: Materials Data on Zn3Si4(SnO7)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: 10.17188/1321064
title: Materials Data on Sr2Y2Fe2O7 (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: 10.17188/1321065
title: Materials Data on Mg3Si4(SnO7)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: 10.17188/1321066
title: Materials Data on Ca3Cr2(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: 10.17188/1321067
title: Materials Data on Ca3Fe2(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: 10.17188/1321068
title: Materials Data on Mg3Si4(CuO7)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