cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319346
title: Materials Data on Al2(WO4)3 by Materials Project

description: Al2(WO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AlO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of W–O bond distances ranging from 1.82–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four AlO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AlO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of W–O bond distances ranging from 1.82–2.08 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight WO6 octahedra and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight WO6 octahedra and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Al3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Al3+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Al3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom.
DOI: 10.17188/1319347
title: Materials Data on YVO3 (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: 10.17188/1319349
title: Materials Data on CaFe5O7 (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: 10.17188/1319351
title: Materials Data on CrS2 by Materials Project

description: CrS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Cr–S bond lengths. In the second Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Cr–S bond lengths. In the third Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms.
DOI: 10.17188/1319352
title: Materials Data on Ba2Ca3Tl2V4O12 (SG:139) 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: 10.17188/1319353
title: Materials Data on FeO2 (SG:141) 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: 10.17188/1319354
title: Materials Data on V2ZnO4 (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: 10.17188/1319356
title: Materials Data on Co(SiO3)2 (SG:5) 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: 10.17188/1319357
title: Materials Data on MnNb2Zn2O8 (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: 10.17188/1319358
title: Materials Data on MgMn2O4 by Materials Project

description: MgMn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–O bond lengths are 2.02 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.06 Å. O2- is bonded to one Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids.
DOI: 10.17188/1319360
title: Materials Data on V4Zn3(PO4)6 (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: 10.17188/1319361
title: Materials Data on V2(PO4)3 by Materials Project

description: V2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.20 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.15 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 corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to 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 bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom.
DOI: 10.17188/1319363
title: Materials Data on Y(CuO2)3 by Materials Project

description: Y(CuO2)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Y(CuO2)3 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.16–2.33 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.32 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.68 Å) and one longer (1.69 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.72 Å) Cu–O bond length. In the fourth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) Cu–O bond length. In the fifth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.68 Å) and one longer (1.71 Å) Cu–O bond length. In the sixth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.72 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cu3+ atom.
DOI: 10.17188/1319364
title: Materials Data on Y2(CuO2)3 (SG:4) 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: 10.17188/1319366
title: Materials Data on NiP2O7 (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: 10.17188/1319370
title: Materials Data on CaCoP2O7 (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: 10.17188/1319371
title: Materials Data on CaV3O7 (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: 10.17188/1319372
title: Materials Data on MnNb2ZnO8 by Materials Project

description: Nb2MnZnO8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.39 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.26 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Mn4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Nb5+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms.
DOI: 10.17188/1319373
title: Materials Data on CaPrMn2O6 (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: 10.17188/1319374
title: Materials Data on Nb2Co2O9 by Materials Project

description: Nb2Co2O9 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 CoO6 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 (2.10 Å) Nb–O bond lengths. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–O bond lengths are 1.88 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 Co4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1319375
title: Materials Data on Zn(FeO2)2 by Materials Project

description: ZnFe2O4 crystallizes in the orthorhombic Pnma 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 octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to three equivalent Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids.
DOI: 10.17188/1319376
title: Materials Data on Zn(Mo3O8)2 by Materials Project

description: Zn(Mo3O8)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zn(Mo3O8)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–O bond distances ranging from 1.94–2.09 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share an edgeedge with one ZnO6 octahedra and edges with four equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.13 Å) and three longer (2.22 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo5+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mo5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms.