cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1295256
title: Materials Data on V2OF5 by Materials Project

description: V2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.97–2.02 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. The V–O bond length is 1.97 Å. There are a spread of V–F bond distances ranging from 1.97–1.99 Å. O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms.
DOI: 10.17188/1295257
title: Materials Data on Fe4OF7 by Materials Project

description: Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeF6 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–F bond distances ranging from 2.03–2.16 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.23 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.17 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.25+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms.
DOI: 10.17188/1295260
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: 10.17188/1295261
title: Materials Data on Li3Fe8(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: 10.17188/1295263
title: Materials Data on LiV2OF7 by Materials Project

description: LiV2OF7 crystallizes in the monoclinic Pc 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 1.93–2.34 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and four F1- atoms to form corner-sharing VOF4 trigonal bipyramids. The V–O bond length is 1.81 Å. There are a spread of V–F bond distances ranging from 1.81–1.91 Å. In the second V4+ site, V4+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing VOF4 trigonal bipyramids. The V–O bond length is 1.80 Å. There are a spread of V–F bond distances ranging from 1.79–2.06 Å. O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom.
DOI: 10.17188/1295264
title: Materials Data on Li4VO3F2 by Materials Project

description: Li4VO3F2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Li4VO3F2 ribbon oriented in the (4, 7, 1) direction. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Li–O bond length is 1.91 Å. The Li–F bond length is 1.91 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.56 Å) and one longer (1.73 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.96 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Li–O bond length is 1.78 Å. The Li–F bond length is 1.86 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Li–O bond length is 2.02 Å. The Li–F bond length is 1.80 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (2.11 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.93 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.74 Å) and one longer (1.88 Å) Li–F bond length. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The V–O bond length is 1.61 Å. The V–F bond length is 1.97 Å. In the second V4+ site, V4+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.68 Å) and one longer (1.80 Å) V–F bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two Li1+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom.
DOI: 10.17188/1295265
title: Materials Data on LiV3O5F3 by Materials Project

description: LiV3O5F3 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are one shorter (2.10 Å) and two longer (2.21 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four equivalent LiO3F3 octahedra, corners with four equivalent VO4F2 octahedra, and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of V–O bond distances ranging from 1.77–2.00 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) V–F bond lengths. In the second V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of V–O bond distances ranging from 1.74–2.00 Å. There are one shorter (2.03 Å) and one longer (2.14 Å) V–F bond lengths. In the third V4+ site, V4+ is bonded to four O2- and two equivalent F1- atoms to form distorted VO4F2 octahedra that share corners with four equivalent LiO3F3 octahedra, corners with four equivalent VO4F2 octahedra, and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. There are one shorter (2.01 Å) and one longer (2.09 Å) V–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms.
DOI: 10.17188/1295266
title: Materials Data on NaV4O10 (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: 10.17188/1295267
title: Materials Data on Li6MnV3(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: 10.17188/1295268
title: Materials Data on Li3V2(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: 10.17188/1295269
title: Materials Data on Li6MnF8 (SG:225) 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: 10.17188/1295271
title: Materials Data on LiVOF3 by Materials Project

description: LiVOF3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent VO2F4 octahedra, and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. The Li–O bond length is 2.28 Å. There are a spread of Li–F bond distances ranging from 2.04–2.22 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form distorted VO2F4 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent VO2F4 octahedra, and edges with two equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There is one shorter (1.68 Å) and one longer (2.17 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.92–2.00 Å. O2- is bonded in a 1-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 trigonal planar geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V4+ atom.
DOI: 10.17188/1295272
title: Materials Data on Li2VOF4 (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: 10.17188/1295276
title: Materials Data on Li2VOF4 (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: 10.17188/1295277
title: Materials Data on LiNiO2 (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: 10.17188/1295278
title: Materials Data on Li7(CoO3)2 by Materials Project

description: Li7(CoO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.78 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.29 Å) and one longer (1.71 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There is one shorter (1.76 Å) and two longer (2.23 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one O2- atom. The Li–O bond length is 1.66 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one O2- atom. The Li–O bond length is 1.40 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.25–1.88 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.36 Å) and one longer (2.21 Å) Li–O bond length. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.24–2.00 Å. In the second Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.25–1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one Co+2.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co+2.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one Co+2.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Co+2.50+ atom.
DOI: 10.17188/1295279
title: Materials Data on Li4VF7 by Materials Project

description: Li4VF7 crystallizes in the monoclinic C2/c 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 five LiF4 tetrahedra and corners with three equivalent VF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.82–2.04 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six LiF4 tetrahedra and corners with two equivalent VF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.84–1.98 Å. V3+ is bonded to five F1- atoms to form VF5 trigonal bipyramids that share corners with ten LiF4 tetrahedra. There is three shorter (1.90 Å) and two longer (2.00 Å) V–F bond length. 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 V3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Li1+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V3+ atom.
DOI: 10.17188/1295282
title: Materials Data on LiVO2 (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: 10.17188/1295284
title: Materials Data on LiTi2V3O12 by Materials Project

description: LiTi2V3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–40°. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one V5+ atom.
DOI: 10.17188/1295286
title: Materials Data on LiV3O5F3 (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