cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1295180
title: Materials Data on LiVOF3 by Materials Project

description: LiVOF3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.91–1.94 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 2.07 Å. There is two shorter (1.92 Å) and one longer (1.96 Å) Li–F bond length. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.94–2.06 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There is one shorter (1.67 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.98–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom.
DOI: 10.17188/1295181
title: Materials Data on Li2VO2F (SG:164) 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: 10.17188/1295182
title: Materials Data on LiVOF3 (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: 10.17188/1295184
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: 10.17188/1295185
title: Materials Data on Li2V(OF)2 (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: 10.17188/1295186
title: Materials Data on Li2V(OF)2 (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: 10.17188/1295187
title: Materials Data on LiVCuO4 (SG:63) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1295188
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: 10.17188/1295189
title: Materials Data on LiVF5 (SG:85) 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: 10.17188/1295190
title: Materials Data on Li2VOF4 (SG:36) 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: 10.17188/1295191
title: Materials Data on Li4Ni2OF7 (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: 10.17188/1295192
title: Materials Data on Li3VOF5 (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: 10.17188/1295193
title: Materials Data on LiVF3 (SG:161) 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: 10.17188/1295194
title: Materials Data on V6O7F5 (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: 10.17188/1295195
title: Materials Data on Li9Cr5O12 (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: 10.17188/1295217
title: Materials Data on Li3Fe4(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: 10.17188/1295218
title: Materials Data on Li2MnV(P2O7)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: 10.17188/1295219
title: Materials Data on Li2V(OF)2 (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: 10.17188/1295220
title: Materials Data on Li5VO4F (SG:9) 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: 10.17188/1295223
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: 10.17188/1295224
title: Materials Data on Li3VO3F (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: 10.17188/1295225
title: Materials Data on Li2V4O5F8 (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: 10.17188/1295226
title: Materials Data on Li2VF4 (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: 10.17188/1295227
title: Materials Data on Li7V4O11F (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: 10.17188/1295228
title: Materials Data on Li3Fe4(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: 10.17188/1295230
title: Materials Data on Fe2OF3 (SG:38) 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: 10.17188/1295231
title: Materials Data on Li2MnF6 (SG:164) 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: 10.17188/1295232
title: Materials Data on Li3(FeO2)4 (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: 10.17188/1295234
title: Materials Data on LiVOF3 by Materials Project

description: LiVOF3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. All Li–F bond lengths are 1.96 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Li–F bond length. 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 39–42°. There is one shorter (1.70 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.03 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 Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ atoms.
DOI: 10.17188/1295237
title: Materials Data on Li4VO3F2 (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: 10.17188/1295238
title: Materials Data on Li7V4O11F (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: 10.17188/1295239
title: Materials Data on Li8NiO5F by Materials Project

description: Li8NiO5F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with ten LiO3F tetrahedra, edges with four LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. The Li–F bond length is 2.15 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with twelve LiO3F tetrahedra, corners with two equivalent LiO3F trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with three equivalent LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. The Li–F bond length is 2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent NiO4 tetrahedra, corners with six equivalent LiO3F tetrahedra, corners with three equivalent LiO3F trigonal pyramids, and edges with three equivalent LiO3F tetrahedra. There are three shorter (1.91 Å) and one longer (2.19 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to three equivalent O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent NiO4 tetrahedra, corners with nine LiO3F tetrahedra, and edges with three equivalent LiO3F tetrahedra. All Li–O bond lengths are 1.88 Å. The Li–F bond length is 2.37 Å. Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with nine LiO3F tetrahedra, corners with three equivalent LiO3F trigonal pyramids, and edges with three equivalent LiO3F tetrahedra. There is three shorter (1.82 Å) and one longer (1.98 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Ni3+ atom to form OLi4Ni trigonal bipyramids that share a cornercorner with one OLi6Ni pentagonal bipyramid, corners with six equivalent OLi4Ni trigonal bipyramids, and an edgeedge with one OLi6Ni pentagonal bipyramid. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded to six Li1+ and one Ni3+ atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. F1- is bonded in a 7-coordinate geometry to seven Li1+ atoms.
DOI: 10.17188/1295240
title: Materials Data on Li2VO2F (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: 10.17188/1295241
title: Materials Data on Li7VO5F (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: 10.17188/1295246
title: Materials Data on Mn3VSb2(PO4)6 by Materials Project

description: VMn3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.96 Å) V–O bond length. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.29 Å) Mn–O bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.24 Å) Mn–O bond lengths. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.10 Å) Mn–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.14 Å) and three longer (2.68 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.35 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+2.33+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom.
DOI: 10.17188/1295248
title: Materials Data on V4O5F7 by Materials Project

description: V4O5F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of V–O bond distances ranging from 1.67–1.97 Å. There are a spread of V–F bond distances ranging from 1.97–2.07 Å. In the second V+4.25+ site, V+4.25+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of V–O bond distances ranging from 1.69–2.10 Å. There are a spread of V–F bond distances ranging from 1.93–2.03 Å. In the third V+4.25+ site, V+4.25+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There is one shorter (1.69 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. In the fourth V+4.25+ site, V+4.25+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There is one shorter (1.70 Å) and one longer (2.06 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two V+4.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two V+4.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms.
DOI: 10.17188/1295249
title: Materials Data on Li3V2(O2F)2 (SG:10) 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: 10.17188/1295251
title: Materials Data on MnFeCo(PO4)3 (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: 10.17188/1295254
title: Materials Data on Fe2O3F (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