cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321260
title: Materials Data on MgV(SiO3)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: 10.17188/1321261
title: Materials Data on MgMn(SiO3)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: 10.17188/1321262
title: Materials Data on CaCr(SiO3)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: 10.17188/1321263
title: Materials Data on CaV(SiO3)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: 10.17188/1321264
title: Materials Data on MgCr(SiO3)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: 10.17188/1321265
title: Materials Data on ReWO6 by Materials Project

description: WReO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. All W–O bond lengths are 1.94 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. All Re–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Re6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Re6+ atom.
DOI: 10.17188/1321267
title: Materials Data on Si2MoO6 (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: 10.17188/1321268
title: Materials Data on VZn(SiO3)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: 10.17188/1321269
title: Materials Data on MnZn(SiO3)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: 10.17188/1321270
title: Materials Data on ZnSi2WO6 (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: 10.17188/1321271
title: Materials Data on BaZn(CuO2)4 (SG:162) 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: 10.17188/1321272
title: Materials Data on CaSi2WO6 (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: 10.17188/1321273
title: Materials Data on Ca2WO5 by Materials Project

description: Ca2WO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.70 Å. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of W–O bond distances ranging from 1.87–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent W6+ atoms.
DOI: 10.17188/1321276
title: Materials Data on MgFe(SiO3)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: 10.17188/1321277
title: Materials Data on ZnFe(SiO3)2 by Materials Project

description: FeZn(SiO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.30 Å. Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.07 Å) Zn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe2+, one Zn2+, and one Si4+ atom.
DOI: 10.17188/1321278
title: Materials Data on ZnCr(SiO3)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: 10.17188/1321279
title: Materials Data on ZnCo(SiO3)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: 10.17188/1321280
title: Materials Data on ZnSi2NiO6 (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: 10.17188/1321281
title: Materials Data on MgSi2WO6 by Materials Project

description: MgWSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent SiO4 tetrahedra and edges with three equivalent WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.32 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent WO6 octahedra, and edges with three equivalent MgO6 octahedra. There are four shorter (2.24 Å) and two longer (2.28 Å) W–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one W2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two equivalent W2+, and one Si4+ atom.
DOI: 10.17188/1321283
title: Materials Data on Zn3Fe2(GeO4)3 by Materials Project

description: Fe2Zn3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Fe–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 (2.28 Å) and four longer (2.43 Å) Zn–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 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 Fe3+, two equivalent Zn2+, and one Ge4+ atom.
DOI: 10.17188/1321284
title: Materials Data on Si2WO6 (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: 10.17188/1321287
title: Materials Data on Mg3Mn2(GeO4)3 by Materials Project

description: Mg3Mn2(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 (2.27 Å) and four longer (2.39 Å) Mg–O bond lengths. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mn–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 MnO6 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 Mn3+, and one Ge4+ atom.
DOI: 10.17188/1321290
title: Materials Data on Zn3Si4(MoO7)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: 10.17188/1321291
title: Materials Data on VZnO2 by Materials Project

description: VZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of V–O bond distances ranging from 1.79–1.98 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.80–2.02 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.01 Å. In the second Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.08 Å. In the third Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.09 Å. In the fourth Zn2+ site, Zn2+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (1.97 Å) and one longer (2.26 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V2+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent V2+ and two Zn2+ atoms.
DOI: 10.17188/1321293
title: Materials Data on BaCaTi4O8 (SG:162) 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: 10.17188/1321294
title: Materials Data on Ca2AlFeO5 (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: 10.17188/1321295
title: Materials Data on CaVO2 by Materials Project

description: CaVO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six VO5 trigonal bipyramids, an edgeedge with one VO5 trigonal bipyramid, edges with two equivalent CaO5 trigonal bipyramids, and a faceface with one VO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.29–2.36 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent CaO5 trigonal bipyramids, corners with four equivalent VO5 trigonal bipyramids, an edgeedge with one CaO5 trigonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.08–2.28 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent CaO5 trigonal bipyramids, corners with four equivalent VO5 trigonal bipyramids, edges with two equivalent VO5 trigonal bipyramids, and a faceface with one CaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.07–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three V2+ atoms to form distorted OCaV3 tetrahedra that share corners with two equivalent OCaV3 tetrahedra, corners with eight OCa2V3 trigonal bipyramids, and edges with three OCa3V2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three V2+ atoms to form OCa2V3 trigonal bipyramids that share corners with four equivalent OCaV3 tetrahedra, corners with four equivalent OCa3V2 trigonal bipyramids, and edges with five OCa2V3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Ca2+ and two equivalent V2+ atoms to form distorted OCa3V2 trigonal bipyramids that share corners with four equivalent OCaV3 tetrahedra, corners with three equivalent OCa3V2 trigonal bipyramids, an edgeedge with one OCaV3 tetrahedra, and edges with five OCa2V3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Ca2+ and two equivalent V2+ atoms to form distorted OCa3V2 trigonal bipyramids that share corners with seven OCa2V3 trigonal bipyramids, edges with two equivalent OCaV3 tetrahedra, and edges with four OCa2V3 trigonal bipyramids.
DOI: 10.17188/1321303
title: Materials Data on Ca2AlCrO5 (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: 10.17188/1321304
title: Materials Data on Ca2AlNiO5 (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: 10.17188/1321306
title: Materials Data on Ti3(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: 10.17188/1321307
title: Materials Data on Mg3Si4(MoO7)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: 10.17188/1321308
title: Materials Data on Mg(CoO2)2 (SG:8) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1321310
title: Materials Data on Ca2Nb2MoO8 (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: 10.17188/1321313
title: Materials Data on Ca2CrO5 by Materials Project

description: Ca2CrO5 crystallizes in the monoclinic C2 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 2.30–2.54 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 2.26–2.52 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.75–2.32 Å. In the second Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cr6+ atoms.
DOI: 10.17188/1321314
title: Materials Data on BaZn(SbO2)4 (SG:162) 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: 10.17188/1321321
title: Materials Data on Ca2YCuO5 by Materials Project

description: Ca2YCuO5 crystallizes in the monoclinic Cc 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 2.31–2.96 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 2.31–2.95 Å. Y3+ is bonded to four O2- atoms to form distorted YO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Y–O bond distances ranging from 2.13–2.23 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cu–O bond distances ranging from 1.95–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Y3+ atoms to form distorted corner-sharing OCa2Y2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Y3+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Y3+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Cu3+ atoms.