cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321226
title: Materials Data on MoWO6 by Materials Project

description: WMoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 18°. All W–O bond lengths are 1.93 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 18°. All Mo–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one W6+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Mo6+ atom.
DOI: 10.17188/1321227
title: Materials Data on Zn2TeWO6 by Materials Project

description: WZn2TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight equivalent ZnO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Zn–O bond distances ranging from 2.01–2.12 Å. Te4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.36 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W4+, one Zn2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one W4+, one Zn2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one W4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1321228
title: Materials Data on Zn2CuWO6 by Materials Project

description: WCuZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one W6+, one Cu2+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2CuW trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1321229
title: Materials Data on Zn2BiWO6 by Materials Project

description: WZn2BiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of W–O bond distances ranging from 1.97–2.11 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–87°. There are a spread of Zn–O bond distances ranging from 1.98–2.10 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+, one Zn2+, and one Bi3+ atom. In the third O2- site, O2- is bonded to one W5+, two equivalent Zn2+, and one Bi3+ atom to form distorted corner-sharing OZn2BiW tetrahedra.
DOI: 10.17188/1321230
title: Materials Data on MnZn2WO6 (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: 10.17188/1321231
title: Materials Data on Zn2CoWO6 (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: 10.17188/1321232
title: Materials Data on Ca2AgWO6 by Materials Project

description: Ca2WAgO6 crystallizes in the monoclinic P2_1/c 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 2.35–2.95 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Ag–O bond distances ranging from 2.26–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one W6+, and one Ag2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Ag2+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W6+, and one Ag2+ atom to form distorted corner-sharing OCa2AgW tetrahedra.
DOI: 10.17188/1321233
title: Materials Data on VZn2WO6 (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: 10.17188/1321234
title: Materials Data on Zn2SnWO6 by Materials Project

description: WZn2SnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SnO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent SnO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–92°. There are a spread of Zn–O bond distances ranging from 1.97–2.09 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Sn–O bond distances ranging from 2.36–2.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Zn2+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Zn2+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, two equivalent Zn2+, and one Sn2+ atom.
DOI: 10.17188/1321235
title: Materials Data on TaZn2WO6 by Materials Project

description: TaWZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of W–O bond distances ranging from 2.16–2.19 Å. Zn2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one W3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one W3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one W3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1321236
title: Materials Data on Mg2VWO6 by Materials Project

description: Mg2VWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of W–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one W3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one W3+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+, one V5+, and one W3+ atom to form distorted corner-sharing OMg2VW trigonal pyramids.
DOI: 10.17188/1321237
title: Materials Data on Mg2FeWO6 (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: 10.17188/1321238
title: Materials Data on Zn2MoWO6 by Materials Project

description: WMoZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of W–O bond distances ranging from 1.98–2.09 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Mo–O bond distances ranging from 2.15–2.21 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–83°. There are a spread of Zn–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W2+, one Mo6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W2+, one Mo6+, and one Zn2+ atom. In the third O2- site, O2- is bonded to one W2+, one Mo6+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2MoW tetrahedra.
DOI: 10.17188/1321239
title: Materials Data on Ca2CrWO6 (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: 10.17188/1321240
title: Materials Data on Ca2VWO6 (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: 10.17188/1321241
title: Materials Data on Ca3Si4(MoO7)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: 10.17188/1321242
title: Materials Data on Ca2TeWO6 by Materials Project

description: Ca2WTeO6 is Ilmenite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. W4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 2.34–2.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one W4+, and one Te4+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, one W4+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa2TeW trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W4+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa2TeW trigonal pyramids.
DOI: 10.17188/1321243
title: Materials Data on Zn2FeWO6 (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: 10.17188/1321244
title: Materials Data on Mg2NiWO6 by Materials Project

description: Mg2WNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. Ni2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.90–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one W6+, and one Ni2+ atom to form corner-sharing OMg2NiW trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one W6+, and one Ni2+ atom.
DOI: 10.17188/1321245
title: Materials Data on BaZn(BiO2)4 (SG:162) 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: 10.17188/1321246
title: Materials Data on Mg3Si4(WO7)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: 10.17188/1321248
title: Materials Data on Ca2FeWO6 (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: 10.17188/1321249
title: Materials Data on Mg3Fe2(Si2O7)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: 10.17188/1321250
title: Materials Data on ZnNi2O5 by Materials Project

description: Ni2ZnO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the third Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the fourth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.14–2.52 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the second O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1321253
title: Materials Data on Ca2TiWO6 by Materials Project

description: Ca2TiWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.35–2.75 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of W–O bond distances ranging from 2.04–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one W4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one W4+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Ti4+, and one W4+ atom to form distorted corner-sharing OCa2TiW tetrahedra.
DOI: 10.17188/1321254
title: Materials Data on WO3 by Materials Project

description: WO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.
DOI: 10.17188/1321255
title: Materials Data on Zn2CrWO6 (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: 10.17188/1321256
title: Materials Data on Ca2MoO5 by Materials Project

description: Ca2MoO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.84–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Mo6+ atoms.
DOI: 10.17188/1321257
title: Materials Data on MgSi2NiO6 (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: 10.17188/1321258
title: Materials Data on MgCo(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: 10.17188/1321259
title: Materials Data on Ca2AlVO5 (SG:46) 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