cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320297
title: Materials Data on Bi5(TeO6)3 (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: 10.17188/1320298
title: Materials Data on W5O7 by Materials Project

description: W5O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent W+2.80+ sites. In the first W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of W–O bond distances ranging from 2.12–2.32 Å. In the second W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.22 Å) and four longer (2.57 Å) W–O bond lengths. In the third W+2.80+ site, W+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 2.00–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent W+2.80+ atoms. In the second O2- site, O2- is bonded to six W+2.80+ atoms to form distorted OW6 octahedra that share corners with two equivalent OW6 octahedra, corners with two equivalent OW5 square pyramids, edges with five equivalent OW6 octahedra, and edges with five equivalent OW5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.80+ atoms. In the fourth O2- site, O2- is bonded to five W+2.80+ atoms to form distorted OW5 square pyramids that share corners with two equivalent OW6 octahedra, a cornercorner with one OW5 square pyramid, edges with five equivalent OW6 octahedra, and edges with two equivalent OW5 square pyramids. The corner-sharing octahedral tilt angles are 9°.
DOI: 10.17188/1320299
title: Materials Data on Sr2Cu2BiO7 (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
DOI: 10.17188/1320300
title: Materials Data on Ca(BiO2)4 (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: 10.17188/1320301
title: Materials Data on Mg(BiO2)4 (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: 10.17188/1320303
title: Materials Data on Mg(SbO2)4 (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: 10.17188/1320304
title: Materials Data on Sr2YCu2SbO7 (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
DOI: 10.17188/1320305
title: Materials Data on MgCoO2 (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: 10.17188/1320306
title: Materials Data on Ca2Ta2WO8 (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: 10.17188/1320307
title: Materials Data on Ca2W9O13 by Materials Project

description: Ca2W9O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.42 Å. There are five inequivalent W+2.44+ sites. In the first W+2.44+ site, W+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.13 Å) and two longer (2.15 Å) W–O bond lengths. In the second W+2.44+ site, W+2.44+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.08–2.25 Å. In the third W+2.44+ site, W+2.44+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.06 Å) and one longer (2.18 Å) W–O bond lengths. In the fourth W+2.44+ site, W+2.44+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 2.14–2.48 Å. In the fifth W+2.44+ site, W+2.44+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–O bond distances ranging from 2.08–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four W+2.44+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two W+2.44+ atoms to form distorted OCa2W2 tetrahedra that share corners with seven OCa2W2 tetrahedra and edges with two equivalent OCaW3 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three W+2.44+ atoms to form a mixture of distorted corner and edge-sharing OCaW3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and three W+2.44+ atoms to form OCaW3 tetrahedra that share corners with six OCa2W2 tetrahedra, corners with two equivalent OCaW3 trigonal pyramids, and edges with two equivalent OCaW3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent W+2.44+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W+2.44+ atoms. In the seventh O2- site, O2- is bonded to four W+2.44+ atoms to form distorted OW4 tetrahedra that share corners with five OCa2W2 tetrahedra and an edgeedge with one OW4 tetrahedra.
DOI: 10.17188/1320308
title: Materials Data on Mg4Ti5(TeO6)3 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: 10.17188/1320309
title: Materials Data on Zn(BiO2)4 (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: 10.17188/1320310
title: Materials Data on MgCuO2 (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: 10.17188/1320311
title: Materials Data on CaW5O7 by Materials Project

description: CaW5O7 crystallizes in the orthorhombic Cmcm 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 2.34–2.62 Å. There are three inequivalent W+2.40+ sites. In the first W+2.40+ site, W+2.40+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of W–O bond distances ranging from 2.12–2.25 Å. In the second W+2.40+ site, W+2.40+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of W–O bond distances ranging from 2.13–2.40 Å. In the third W+2.40+ site, W+2.40+ is bonded in a 2-coordinate geometry to six O2- atoms. There are two shorter (2.73 Å) and four longer (2.83 Å) W–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+ and five W+2.40+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent W+2.40+ atoms to form distorted OCa2W2 tetrahedra that share corners with eight equivalent OCa2W3 square pyramids, corners with four OW6 tetrahedra, and edges with two equivalent OCa2W3 square pyramids. In the third O2- site, O2- is bonded to six W+2.40+ atoms to form distorted OW6 tetrahedra that share a cornercorner with one OCa2W3 square pyramid, corners with three OW6 tetrahedra, edges with two equivalent OCa2W3 square pyramids, and edges with five equivalent OW6 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three W+2.40+ atoms to form distorted OCa2W3 square pyramids that share corners with two equivalent OCa2W3 square pyramids, corners with five OW6 tetrahedra, edges with three equivalent OCa2W3 square pyramids, and edges with three OW6 tetrahedra.
DOI: 10.17188/1320312
title: Materials Data on Zn(SbO2)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: 10.17188/1320313
title: Materials Data on Sr2YCu2AgO7 (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
DOI: 10.17188/1320314
title: Materials Data on Sb5(TeO6)3 (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: 10.17188/1320315
title: Materials Data on ZnWO2 (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: 10.17188/1320316
title: Materials Data on Ti5Zn4(TeO6)3 (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: 10.17188/1320317
title: Materials Data on Zn(SnO2)4 (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: 10.17188/1320318
title: Materials Data on W9O13 by Materials Project

description: W9O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent W+2.89+ sites. In the first W+2.89+ site, W+2.89+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO5 square pyramids and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.22 Å. In the second W+2.89+ site, W+2.89+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.04–2.56 Å. In the third W+2.89+ site, W+2.89+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.05–2.46 Å. In the fourth W+2.89+ site, W+2.89+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one WO5 square pyramid, and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.97–2.18 Å. In the fifth W+2.89+ site, W+2.89+ is bonded to five O2- atoms to form distorted WO5 square pyramids that share corners with three WO6 octahedra and edges with two equivalent WO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–74°. There are a spread of W–O bond distances ranging from 1.91–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four W+2.89+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+2.89+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.89+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.89+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+2.89+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four W+2.89+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W+2.89+ atoms.
DOI: 10.17188/1320319
title: Materials Data on Ba2Mg3Tl2(CoO3)4 (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: 10.17188/1320320
title: Materials Data on Ca4Ti5(TeO6)3 (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: 10.17188/1320321
title: Materials Data on MgFeO2 (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: 10.17188/1320322
title: Materials Data on Ca4Sn5(TeO6)3 (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: 10.17188/1320323
title: Materials Data on CaVO2 (SG:12) 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: 10.17188/1320324
title: Materials Data on VZnO2 (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: 10.17188/1320325
title: Materials Data on ZnFeO2 (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: 10.17188/1320326
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: 10.17188/1320327
title: Materials Data on Ba2Tl2Sn3O10 (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: 10.17188/1320328
title: Materials Data on BaMn2TlO6 (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: 10.17188/1320329
title: Materials Data on CaNiO2 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: 10.17188/1320330
title: Materials Data on CaNiF5 by Materials Project

description: CaNiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.25–2.44 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.25–2.42 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ni–F bond distances ranging from 1.79–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ni–F bond distances ranging from 1.79–2.00 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Ni3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Ni3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ni3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ni3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ni3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ni3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ni3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ni3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ni3+ atom.
DOI: 10.17188/1320331
title: Materials Data on Ba2Ti3Tl2O10 (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: 10.17188/1320332
title: Materials Data on Sr2AlCu2SbO7 (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: 10.17188/1320333
title: Materials Data on CaCoO2 (SG:11) 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: 10.17188/1320334
title: Materials Data on CaFeO2 (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: 10.17188/1320335
title: Materials Data on CaCrO2 (SG:11) 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: 10.17188/1320337
title: Materials Data on SbO2 by Materials Project

description: SbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are two shorter (1.99 Å) and four longer (2.07 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form distorted edge-sharing SbO6 octahedra. There are four shorter (2.34 Å) and two longer (2.40 Å) Sb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Sb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms.