cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1295328
title: Materials Data on VOF2 (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: 10.17188/1295329
title: Materials Data on Fe2OF3 (SG:74) 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: 10.17188/1295330
title: Materials Data on V6O11F (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: 10.17188/1295332
title: Materials Data on Li5Mn6O16 (SG:166) 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: 10.17188/1295333
title: Materials Data on Li5Fe8(BO3)8 (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: 10.17188/1295334
title: Materials Data on MnOF (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: 10.17188/1295336
title: Materials Data on Fe2CuAs2(HO5)2 by Materials Project

description: Fe2CuAs2(HO5)2 crystallizes in the orthorhombic Pbca 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 FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.95–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is three shorter (1.71 Å) and one longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Cu2+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom.
DOI: 10.17188/1295337
title: Materials Data on LiMn2OF3 (SG:160) 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: 10.17188/1295341
title: Materials Data on Fe4O3F5 (SG:44) 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: 10.17188/1295342
title: Materials Data on VOF (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: 10.17188/1295343
title: Materials Data on Li3Ni(OF)2 (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: 10.17188/1295344
title: Materials Data on Fe2O3F (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: 10.17188/1295345
title: Materials Data on Li4V3(OF2)4 (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: 10.17188/1295346
title: Materials Data on Na2FeO2 (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: 10.17188/1295347
title: Materials Data on LiV3O5F3 (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: 10.17188/1295351
title: Materials Data on Na4FeO5 by Materials Project

description: Na4FeO5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent NaO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of Na–O bond distances ranging from 2.30–2.86 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent NaO6 octahedra, and edges with twelve equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (1.85 Å) and two longer (2.29 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Na and two equivalent Fe atoms to form corner-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded in a 6-coordinate geometry to five equivalent Na and one Fe atom.
DOI: 10.17188/1295352
title: Materials Data on V2(OF)3 (SG: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: 10.17188/1295353
title: Materials Data on LiVO2F (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: 10.17188/1295354
title: Materials Data on LiVOF3 by Materials Project

description: LiVOF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.33 Å. There are a spread of Li–F bond distances ranging from 1.91–2.73 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There is one shorter (1.74 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.91–2.02 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V4+ atoms.
DOI: 10.17188/1295355
title: Materials Data on FeOF (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: 10.17188/1295357
title: Materials Data on LiVOF3 by Materials Project

description: LiVOF3 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.27 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There is one shorter (1.71 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.93–2.02 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms.
DOI: 10.17188/1295358
title: Materials Data on Li2MnF4 by Materials Project

description: Li2MnF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent MnF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with four equivalent MnF5 trigonal bipyramids, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.85–2.05 Å. Mn2+ is bonded to five F1- atoms to form distorted MnF5 trigonal bipyramids that share corners with eight LiF4 tetrahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Mn–F bond distances ranging from 2.00–2.51 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn2+ atom.
DOI: 10.17188/1295360
title: Materials Data on Li8Fe(O2F)2 (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: 10.17188/1295362
title: Materials Data on NaLiV(OF)2 (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: 10.17188/1295364
title: Materials Data on Cr(PO3)3 (SG:19) 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: 10.17188/1295365
title: Materials Data on Li5Fe8(BO3)8 (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: 10.17188/1295366
title: Materials Data on Na2Fe2O5 (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: 10.17188/1295368
title: Materials Data on Li2Ni2(SO4)3 by Materials Project

description: Li2Ni2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.47 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–47°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ni2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ni2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Ni2+ and one S6+ atom.
DOI: 10.17188/1295369
title: Materials Data on Li2Mn2F7 by Materials Project

description: Li2Mn2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent MnF5 trigonal bipyramids, an edgeedge with one MnF5 trigonal bipyramid, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.85–2.20 Å. Mn+2.50+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share a cornercorner with one MnF5 trigonal bipyramid, corners with five equivalent LiF5 trigonal bipyramids, an edgeedge with one LiF5 trigonal bipyramid, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Mn–F bond distances ranging from 1.92–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn+2.50+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Mn+2.50+ atom. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn+2.50+ atoms to form distorted edge-sharing FLi2Mn2 tetrahedra. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Mn+2.50+ atoms.
DOI: 10.17188/1295370
title: Materials Data on Li5Fe8(BO3)8 (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: 10.17188/1295371
title: Materials Data on LiFe2(BO3)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: 10.17188/1295372
title: Materials Data on Li8FeCo9O20 (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: 10.17188/1295373
title: Materials Data on FeOF (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: 10.17188/1295377
title: Materials Data on V2Fe3Te(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: 10.17188/1295379
title: Materials Data on LiFe4(BO3)4 (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: 10.17188/1295412
title: Materials Data on Co3(O2F)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: 10.17188/1295413
title: Materials Data on LiFe2(BO3)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: 10.17188/1295415
title: Materials Data on Li5Fe8(BO3)8 (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: 10.17188/1295416
title: Materials Data on V4O7F5 (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