cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318405
title: Materials Data on CaMnSi2O7 (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: 10.17188/1318406
title: Materials Data on MnO2 (SG:87) 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: 10.17188/1318407
title: Materials Data on V6Zn3(FeO6)4 (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: 10.17188/1318409
title: Materials Data on V2ZnO4 by Materials Project

description: ZnV2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.92–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.23–2.65 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids.
DOI: 10.17188/1318410
title: Materials Data on Ba2Bi3O7 (SG:25) 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: 10.17188/1318411
title: Materials Data on MgFe2O5 by Materials Project

description: MgFe2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Mg–O bond distances ranging from 2.20–2.46 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.00 Å. In the second Fe site, Fe is bonded to five O atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.00 Å. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Mg and two Fe atoms to form corner-sharing OMg2Fe2 tetrahedra. In the second O site, O is bonded in a distorted see-saw-like geometry to one Mg and three equivalent Fe atoms. In the third O site, O is bonded in a distorted see-saw-like geometry to one Mg and three equivalent Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Fe atom.
DOI: 10.17188/1318412
title: Materials Data on Mg3V6(FeO6)4 (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: 10.17188/1318414
title: Materials Data on Fe5O7 by Materials Project

description: Fe5O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.16 Å) and four longer (2.18 Å) Fe–O bond lengths. In the third Fe+2.80+ site, Fe+2.80+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe+2.80+ atoms. In the second O2- site, O2- is bonded to five Fe+2.80+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.80+ atoms. In the fourth O2- site, O2- is bonded to five Fe+2.80+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids.
DOI: 10.17188/1318415
title: Materials Data on Ba2AlMo3O8 (SG:99) 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: 10.17188/1318416
title: Materials Data on CrO2 by Materials Project

description: CrO2 is Hydrophilite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.89–1.97 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.89–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr4+ atoms.
DOI: 10.17188/1318417
title: Materials Data on Ca(FeO2)2 (SG:59) 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: 10.17188/1318419
title: Materials Data on MgCo2O5 by Materials Project

description: MgCo2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.45 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.94 Å. In the second Co4+ site, Co4+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Co4+ atoms to form distorted corner-sharing OMg2Co2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Co4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Co4+ atom.
DOI: 10.17188/1318420
title: Materials Data on NiO2 by Materials Project

description: NiO2 is Rutile-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.88 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.88 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms.
DOI: 10.17188/1318422
title: Materials Data on CaFe2O5 by Materials Project

description: CaFe2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.57 Å. Fe is bonded to five O atoms to form a mixture of corner and edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two equivalent Fe atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to one Ca and three equivalent Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Fe atom.
DOI: 10.17188/1318426
title: Materials Data on VO2 (SG:62) 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: 10.17188/1318427
title: Materials Data on VO2 (SG:87) 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: 10.17188/1318428
title: Materials Data on CaNiP2O7 (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: 10.17188/1318429
title: Materials Data on BaSn4O7 (SG:186) 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: 10.17188/1318430
title: Materials Data on Pr(FeO3)2 by Materials Project

description: Pr(FeO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Pr–O bond distances ranging from 2.47–3.07 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and two equivalent Fe atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and two equivalent Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pr and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Pr and two equivalent Fe atoms.
DOI: 10.17188/1318431
title: Materials Data on Mn4(CuO4)3 (SG:204) 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: 10.17188/1318432
title: Materials Data on Al5(BiSe4)3 by Materials Project

description: Al5(BiSe4)3 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.45 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.43 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Al–Se bond lengths. In the fifth Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. In the sixth Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. All Bi–Se bond lengths are 2.98 Å. In the second Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.92 Å) and two longer (2.98 Å) Bi–Se bond lengths. In the third Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) Bi–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Al3+ and one Bi3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom.
DOI: 10.17188/1318433
title: Materials Data on CaMnP2O7 (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: 10.17188/1318434
title: Materials Data on MgV2(CuO4)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: 10.17188/1318435
title: Materials Data on Ca(NiO2)2 by Materials Project

description: Ca(NiO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are three shorter (2.17 Å) and one longer (2.18 Å) Ca–O bond lengths. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.15 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 tetrahedra.
DOI: 10.17188/1318436
title: Materials Data on CoP2O7 by Materials Project

description: CoP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Co4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom.