cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318437
title: Materials Data on CaMn2O4 by Materials Project

description: CaMn2O4 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are two shorter (2.23 Å) and two longer (2.24 Å) Ca–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids.
DOI: 10.17188/1318438
title: Materials Data on La2WO6 (SG:148) 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: 10.17188/1318439
title: Materials Data on MgMn2O4 by Materials Project

description: MgMn2O4 crystallizes in the orthorhombic Pnma 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 2.23–2.50 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Mn–O bond distances ranging from 1.97–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Mn–O bond distances ranging from 1.92–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Mn3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Mn3+ atoms.
DOI: 10.17188/1318440
title: Materials Data on MgV2O4 by Materials Project

description: MgV2O4 crystallizes in the orthorhombic Pnma 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 2.22–2.63 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of V–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three V3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V3 trigonal bipyramids.
DOI: 10.17188/1318441
title: Materials Data on Mn2Nb2Zn2O9 (SG:165) 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: 10.17188/1318442
title: Materials Data on CaMn4(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: 10.17188/1318443
title: Materials Data on Mn2ZnO4 by Materials Project

description: ZnMn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Mn–O bond distances ranging from 1.97–2.11 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.21–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3Zn2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three equivalent Mn3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3Zn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1318444
title: Materials Data on Mg(CoO2)2 by Materials Project

description: MgCo2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.15–2.63 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Co–O bond distances ranging from 1.88–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Co3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Co3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and three Co3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent Co3+ atoms.
DOI: 10.17188/1318445
title: Materials Data on MnO2 (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: 10.17188/1318446
title: Materials Data on Ta2MnZn2O8 (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: 10.17188/1318447
title: Materials Data on VCuO4 by Materials Project

description: CuVO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There is one shorter (1.72 Å) and three longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.88 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.04 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–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 bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cu3+ atom.
DOI: 10.17188/1318448
title: Materials Data on Ca(FeO2)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: 10.17188/1318449
title: Materials Data on V2ZnO4 by Materials Project

description: ZnV2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.97–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.23–2.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three V3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to three equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OV3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to three equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OV3Zn2 trigonal bipyramids.
DOI: 10.17188/1318450
title: Materials Data on FeO2 by Materials Project

description: FeO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.91 Å) and one longer (1.93 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.11 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Fe atoms.
DOI: 10.17188/1318451
title: Materials Data on VO2 (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: 10.17188/1318453
title: Materials Data on V2Zn3(P2O9)2 by Materials Project

description: V2Zn3(P2O9)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.60–1.96 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 1.90–2.33 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three PO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.91–2.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. 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 single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1318454
title: Materials Data on Mn2Nb2O9 by Materials Project

description: Nb2Mn2O9 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 MnO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (1.97 Å) and three longer (2.11 Å) Nb–O bond lengths. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn–O bond lengths are 1.93 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 Mn4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1318455
title: Materials Data on Y2Cr3O9 by Materials Project

description: Y2Cr3O9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form distorted YO12 cuboctahedra that share corners with eight equivalent YO12 cuboctahedra, faces with five equivalent YO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of Y–O bond distances ranging from 2.38–2.88 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.89 Å) and two longer (1.93 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six CrO6 octahedra and faces with four equivalent YO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Cr–O bond distances ranging from 1.76–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two Cr4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Y3+ and two equivalent Cr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Cr4+ atoms.
DOI: 10.17188/1318456
title: Materials Data on Ba2Ti3O7 (SG:6) 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: 10.17188/1318457
title: Materials Data on BaYCo4O7 (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: 10.17188/1318458
title: Materials Data on YCr3O9 by Materials Project

description: YCr3O9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing YO12 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.61 Å) Y–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–2.13 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.84 Å) and two longer (1.98 Å) Cr–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ and two equivalent Cr5+ atoms to form a mixture of distorted edge and corner-sharing OY4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a linear geometry to two Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two equivalent Cr5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Cr5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Cr5+ atoms.
DOI: 10.17188/1318459
title: Materials Data on MgNi2O5 by Materials Project

description: MgNi2O5 crystallizes in the triclinic P-1 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 2.06–2.41 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.82–1.98 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.83–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Ni4+ atoms to form corner-sharing OMg2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ni4+, and one O2- atom. The O–O bond length is 1.51 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ni4+, and one O2- atom.