cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318266
title: Materials Data on MgV2O4 (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: 10.17188/1318267
title: Materials Data on Ca2MnWO6 (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: 10.17188/1318268
title: Materials Data on VO2 by Materials Project

description: VO2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.01 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.01 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–1.99 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms.
DOI: 10.17188/1318269
title: Materials Data on MgCr2O4 (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: 10.17188/1318270
title: Materials Data on Ca2MnIrO6 (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: 10.17188/1318271
title: Materials Data on TiZn(BiO3)2 (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: 10.17188/1318272
title: Materials Data on VBiO5 by Materials Project

description: BiOVO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiOVO4 sheet oriented in the (1, 0, 0) direction. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BiO6 octahedra and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent VO4 tetrahedra, an edgeedge with one BiO6 octahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one V5+ and one Bi5+ atom.
DOI: 10.17188/1318273
title: Materials Data on VPO5 by Materials Project

description: VOPO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 1.64–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom.
DOI: 10.17188/1318274
title: Materials Data on Zn(FeO2)2 (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: 10.17188/1318275
title: Materials Data on CaV2(PO5)2 (SG:43) 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: 10.17188/1318276
title: Materials Data on Y(NiO2)2 by Materials Project

description: Y(NiO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.13 Å) and three longer (2.14 Å) Y–O bond lengths. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six NiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.08 Å) Ni–O bond lengths. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra.
DOI: 10.17188/1318277
title: Materials Data on Fe3P3O13 by Materials Project

description: Fe3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–55°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a linear geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a water-like geometry to one Fe and one P atom.
DOI: 10.17188/1318278
title: Materials Data on CaTi4(FeO4)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: 10.17188/1318279
title: Materials Data on Y(FeO2)2 by Materials Project

description: YFe2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (2.11 Å) and three longer (2.16 Å) Y–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.14 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Fe–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Fe+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYFe3 trigonal pyramids. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Fe+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYFe3 trigonal pyramids.
DOI: 10.17188/1318280
title: Materials Data on Zn(FeO2)2 by Materials Project

description: ZnFe2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (1.99 Å) and two longer (2.01 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.97 Å) and three longer (2.01 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids.
DOI: 10.17188/1318281
title: Materials Data on BaCo4O7 by Materials Project

description: BaCo4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra and edges with twelve CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.31 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.78–2.01 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is three shorter (1.82 Å) and one longer (1.90 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Co3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1318282
title: Materials Data on V2O5 (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: 10.17188/1318283
title: Materials Data on Ca(CoO2)2 (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: 10.17188/1318284
title: Materials Data on Nb2Ni2O9 by Materials Project

description: Nb2Ni2O9 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NiO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (1.98 Å) and three longer (2.10 Å) Nb–O bond lengths. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with three equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1318285
title: Materials Data on Zn(CrSe2)2 (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: 10.17188/1318286
title: Materials Data on CrSe2 by Materials Project

description: CrSe2 is trigonal omega-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) Cr–Se bond lengths. In the second Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.49–2.51 Å. In the third Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.52 Å. In the fourth Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.52 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms.
DOI: 10.17188/1318287
title: Materials Data on Mn4ZnO8 by Materials Project

description: Mn4ZnO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Mn–O bond lengths are 2.15 Å. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Zn–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to three Mn+3.50+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+3.50+ atoms.
DOI: 10.17188/1318288
title: Materials Data on MgMn4O8 by Materials Project

description: MgMn4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Mg–O bond lengths are 2.12 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent MgO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Mn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+3.50+ atoms.
DOI: 10.17188/1318289
title: Materials Data on Mg(CoO2)4 by Materials Project

description: Mg(CoO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Mg–O bond lengths are 2.14 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MgO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.86 Å) and four longer (1.89 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms.