cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1304455
title: Materials Data on NaV3P2O13 (SG:33) 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: 10.17188/1304456
title: Materials Data on Na4MnO4 (SG:7) 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: 10.17188/1304457
title: Materials Data on BaYBr5 by Materials Project

description: BaYBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.85 Å. Y3+ is bonded to six Br1- atoms to form distorted edge-sharing YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.71–2.97 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.
DOI: 10.17188/1304458
title: Materials Data on VOF2 (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: 10.17188/1304459
title: Materials Data on Li5FeS4 by Materials Project

description: Li5FeS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with three equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.64 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.57–2.69 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–2.70 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent FeS4 tetrahedra, corners with three equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–3.18 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Fe–S bond distances ranging from 2.25–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form distorted corner-sharing SLi5Fe octahedra. The corner-sharing octahedral tilt angles are 74°.
DOI: 10.17188/1304460
title: Materials Data on Li2MnVP2(HO5)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: 10.17188/1304461
title: Materials Data on Th2SeN2 by Materials Project

description: Th2N2Se crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent Se2- atoms. There are one shorter (2.37 Å) and three longer (2.40 Å) Th–N bond lengths. All Th–Se bond lengths are 3.16 Å. N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent SeTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent SeTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. Se2- is bonded to six equivalent Th4+ atoms to form distorted SeTh6 octahedra that share corners with twelve equivalent NTh4 tetrahedra, edges with six equivalent SeTh6 octahedra, and edges with six equivalent NTh4 tetrahedra.
DOI: 10.17188/1304462
title: Materials Data on Li4Ti3Nb2Co3O16 (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: 10.17188/1304463
title: Materials Data on Li6Nb3V3O16 (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: 10.17188/1304464
title: Materials Data on LiFeF3 (SG:56) 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: 10.17188/1304465
title: Materials Data on LiFeF4 (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: 10.17188/1304466
title: Materials Data on Li4NiSn3(PO4)4 (SG:6) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1304469
title: Materials Data on Ti5Mn3O16 (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: 10.17188/1304470
title: Materials Data on Li11Fe6F29 (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: 10.17188/1304471
title: Materials Data on Li2Mn3F8 (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: 10.17188/1304472
title: Materials Data on Li2FeF5 (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: 10.17188/1304473
title: Materials Data on Li3MnF6 (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: 10.17188/1304475
title: Materials Data on LiMnF4 by Materials Project

description: LiMnF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent MnF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–F bond distances ranging from 2.01–2.25 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–F bond distances ranging from 1.86–2.06 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1304476
title: Materials Data on LiMnF3 (SG:198) 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: 10.17188/1304477
title: Materials Data on LiFe2F5 (SG:58) 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: 10.17188/1304478
title: Materials Data on Li2FeF5 by Materials Project

description: Li2FeF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with four equivalent FeF7 pentagonal bipyramids, corners with two equivalent LiF5 square pyramids, an edgeedge with one FeF7 pentagonal bipyramid, and edges with three equivalent LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with four equivalent FeF7 pentagonal bipyramids, corners with two equivalent LiF5 square pyramids, an edgeedge with one FeF7 pentagonal bipyramid, and edges with three equivalent LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. Fe3+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share corners with eight LiF5 square pyramids, edges with two equivalent FeF7 pentagonal bipyramids, and edges with two LiF5 square pyramids. There are a spread of Fe–F bond distances ranging from 1.93–2.14 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and one Fe3+ atom to form distorted edge-sharing FLi4Fe trigonal bipyramids. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom.
DOI: 10.17188/1304479
title: Materials Data on LiFeF5 (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: 10.17188/1304480
title: Materials Data on LiFeF5 (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: 10.17188/1304481
title: Materials Data on Li2MnF5 (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: 10.17188/1304483
title: Materials Data on BaY3F11 by Materials Project

description: BaY3F11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four F1- atoms to form distorted BaF4 trigonal pyramids that share corners with four YF6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Ba–F bond distances ranging from 2.45–2.52 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with five YF6 octahedra and a cornercorner with one BaF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Y–F bond distances ranging from 2.15–2.23 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Y–F bond distances ranging from 2.19–2.22 Å. In the third Y3+ site, Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with three YF6 octahedra and corners with three equivalent BaF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Y–F bond distances ranging from 2.18–2.23 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two Y3+ atoms.
DOI: 10.17188/1304484
title: Materials Data on Li4Co3Sn3(SbO8)2 (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: 10.17188/1304485
title: Materials Data on LiFeF4 (SG:13) 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: 10.17188/1304486
title: Materials Data on Ti2Cr3Sb3O16 (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: 10.17188/1304488
title: Materials Data on Li3V4F19 (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: 10.17188/1304490
title: Materials Data on Li2Fe3SbO8 (SG:212) 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: 10.17188/1304491
title: Materials Data on Mn2Ni3Sb(PO4)6 (SG:146) 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: 10.17188/1304492
title: Materials Data on Li4Mn2Cu3Sn3O16 (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: 10.17188/1304493
title: Materials Data on BeCrO4 (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: 10.17188/1304494
title: Materials Data on Li6Mn3Sn(PO4)6 (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: 10.17188/1304495
title: Materials Data on Li3FeF5 (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: 10.17188/1304496
title: Materials Data on SrLi4NiO4 (SG:61) 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: 10.17188/1304498
title: Materials Data on Na5LiV6O18 (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: 10.17188/1304500
title: Materials Data on Li2Mg2(WO4)3 (SG:7) 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: 10.17188/1304501
title: Materials Data on Li4V2Ni3Sn3O16 (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: 10.17188/1304502
title: Materials Data on Li4Cu3Ni2Sb3O16 (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: 10.17188/1304503
title: Materials Data on Li4Nb3Co3(SnO8)2 (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: 10.17188/1304504
title: Materials Data on Li3CrH12(CO3)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: 10.17188/1304505
title: Materials Data on Na6MnO4 (SG:137) 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: 10.17188/1304506
title: Materials Data on Li4Ti3Nb2Cr3O16 (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: 10.17188/1304507
title: Materials Data on Cr3Ni(SO4)6 (SG:146) 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: 10.17188/1304508
title: Materials Data on Li4Nb2Co3Sb3O16 (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