cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318368
title: Materials Data on VP2O7 (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: 10.17188/1318369
title: Materials Data on CaCrP2O7 (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: 10.17188/1318370
title: Materials Data on CaMn2(P2O7)2 (SG:1) 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: 10.17188/1318371
title: Materials Data on Mg3Fe2(SiO4)3 (SG:230) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318372
title: Materials Data on Mg3Cr2(SiO4)3 (SG:230) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318373
title: Materials Data on MgV2O5 by Materials Project

description: MgV2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.46 Å. V4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent V4+ atoms to form corner-sharing OMg2V2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mg2+ and one V4+ atom.
DOI: 10.17188/1318374
title: Materials Data on Ca3Mn2(SiO4)3 (SG:230) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318375
title: Materials Data on CaCo2O5 by Materials Project

description: CaCo2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.51 Å. Co4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co4+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Co4+ atom.
DOI: 10.17188/1318376
title: Materials Data on MgMn2O5 by Materials Project

description: MgMn2O5 crystallizes in the orthorhombic Pmmn 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 2.25–2.49 Å. Mn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.76–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn4+ atoms to form distorted corner-sharing OMg2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Mn4+ atom.
DOI: 10.17188/1318377
title: Materials Data on CaCrO3 (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: 10.17188/1318378
title: Materials Data on V2ZnO5 by Materials Project

description: V2ZnO5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. V4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. Zn2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent V4+ and two equivalent Zn2+ atoms to form corner-sharing OV2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent V4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1318379
title: Materials Data on CaHoMn2O6 (SG:31) 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: 10.17188/1318380
title: Materials Data on Cr2O5 (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: 10.17188/1318381
title: Materials Data on V(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: 10.17188/1318382
title: Materials Data on CaCr2O5 by Materials Project

description: CaCr2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.59 Å. Cr4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.72–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cr4+ atoms to form distorted corner-sharing OCa2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Cr4+ atom.
DOI: 10.17188/1318383
title: Materials Data on Al5(FeO4)3 (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: 10.17188/1318385
title: Materials Data on Mg3V2O8 by Materials Project

description: Mg3(VO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.15 Å) Mg–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is three shorter (1.73 Å) and one longer (1.84 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one V5+ atom to form distorted corner-sharing OMg3V trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one V5+ atom.
DOI: 10.17188/1318386
title: Materials Data on MnP2O7 (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: 10.17188/1318387
title: Materials Data on Fe(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: 10.17188/1318388
title: Materials Data on CaMnF5 (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: 10.17188/1318389
title: Materials Data on Ni3(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: 10.17188/1318390
title: Materials Data on YFeO3 (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: 10.17188/1318391
title: Materials Data on FeO2 by Materials Project

description: FeO2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four iron dihydroxide molecules. Fe is bonded in a distorted linear geometry to two equivalent O atoms. Both Fe–O bond lengths are 1.32 Å. O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1318392
title: Materials Data on Ca(Fe2O3)2 (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: 10.17188/1318393
title: Materials Data on Ca(CoO2)2 by Materials Project

description: CaCo2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.15 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 1.96 Å. O2- is bonded to one Ca2+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing OCaCo3 tetrahedra.
DOI: 10.17188/1318395
title: Materials Data on Ca(CoO2)2 by Materials Project

description: CaCo2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent CoO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are two shorter (2.33 Å) and four longer (2.40 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.40 Å) Ca–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, edges with six CoO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.91–2.11 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six CoO6 octahedra and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.98–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Co3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Co3+ atoms to form OCaCo3 trigonal pyramids that share corners with four equivalent OCa2Co3 trigonal bipyramids, corners with three equivalent OCaCo3 trigonal pyramids, and edges with four equivalent OCa2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Ca2+ and three Co3+ atoms to form OCa2Co3 trigonal bipyramids that share corners with five equivalent OCa2Co3 trigonal bipyramids, corners with two equivalent OCaCo3 trigonal pyramids, edges with four equivalent OCa2Co3 trigonal bipyramids, and edges with two equivalent OCaCo3 trigonal pyramids.
DOI: 10.17188/1318396
title: Materials Data on FeO2 by Materials Project

description: FeO2 crystallizes in the orthorhombic Imma 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 51–55°. There is two shorter (1.82 Å) and two longer (1.88 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 six equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There is two shorter (1.90 Å) and four longer (2.03 Å) Fe–O bond length. There are two 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 bent 120 degrees geometry to two Fe atoms.
DOI: 10.17188/1318397
title: Materials Data on CaMnO2 (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: 10.17188/1318398
title: Materials Data on Fe2O3 by Materials Project

description: Fe2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe3+ atoms to form distorted OFe6 octahedra that share corners with four equivalent OFe5 square pyramids, edges with two equivalent OFe6 octahedra, and edges with six equivalent OFe5 square pyramids. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded to five Fe3+ atoms to form distorted OFe5 square pyramids that share corners with two equivalent OFe6 octahedra, edges with three equivalent OFe6 octahedra, and edges with four equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1318399
title: Materials Data on Y2(CuS2)3 by Materials Project

description: Y2(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, corners with six CuS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Y–S bond distances ranging from 2.64–2.90 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, corners with six CuS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–S bond distances ranging from 2.64–2.89 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four YS6 octahedra, corners with two CuS4 tetrahedra, edges with two YS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Cu–S bond distances ranging from 2.23–2.37 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four YS6 octahedra, corners with two CuS4 tetrahedra, edges with two YS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Cu–S bond distances ranging from 2.23–2.36 Å. In the third Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four YS6 octahedra, corners with two CuS4 tetrahedra, edges with two YS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Y3+ and three Cu2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Y3+ and three Cu2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Y3+ and three Cu2+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu2+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu2+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Cu2+ atom.
DOI: 10.17188/1318400
title: Materials Data on MgCr2F12 by Materials Project

description: MgCr2F12 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgCr2F12 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 1.65–2.50 Å. Cr5+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.41–2.45 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Cr5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cr5+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Cr5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Cr5+ atom.
DOI: 10.17188/1318401
title: Materials Data on FeP2O7 (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: 10.17188/1318402
title: Materials Data on CaCr2O4 (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: 10.17188/1318403
title: Materials Data on Co(SiO3)2 by Materials Project

description: Co(SiO3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–2.08 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.98 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one Si4+ atom.
DOI: 10.17188/1318404
title: Materials Data on Ta4Mn2Zn3O16 (SG:1) 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