cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1304386
title: Materials Data on LiV2OF5 (SG:152) 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: 10.17188/1304387
title: Materials Data on Li9Cr4C8(SO16)2 (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: 10.17188/1304388
title: Materials Data on VOF3 (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: 10.17188/1304389
title: Materials Data on LiV4O5F7 (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: 10.17188/1304390
title: Materials Data on Li2MnVP2(O4F)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: 10.17188/1304391
title: Materials Data on LiFeF4 (SG:88) 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: 10.17188/1304392
title: Materials Data on Li2FeO2F (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: 10.17188/1304393
title: Materials Data on Li2FeO2F (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: 10.17188/1304394
title: Materials Data on Li3Mn4(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: 10.17188/1304395
title: Materials Data on Li3V2P4(HO8)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: 10.17188/1304397
title: Materials Data on Li2MnVP2(HO5)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: 10.17188/1304398
title: Materials Data on Mn2O3F (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: 10.17188/1304399
title: Materials Data on Li3Mn4(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: 10.17188/1304400
title: Materials Data on Ti3V2Sb(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: 10.17188/1304401
title: Materials Data on LiFe2OF5 (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: 10.17188/1304402
title: Materials Data on Cr4OF11 (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: 10.17188/1304403
title: Materials Data on Li4Fe2OF8 (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: 10.17188/1304404
title: Materials Data on V3Cr3(SbO8)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: 10.17188/1304405
title: Materials Data on LiV2F7 by Materials Project

description: LiV2F7 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 1.97–2.29 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of V–F bond distances ranging from 1.92–2.03 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of V–F bond distances ranging from 1.95–2.00 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V3+ atoms.
DOI: 10.17188/1304406
title: Materials Data on Li2Fe3F8 by Materials Project

description: Li2Fe3F8 crystallizes in the monoclinic P2_1/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 three equivalent FeF6 octahedra and corners with five FeF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Li–F bond distances ranging from 1.91–1.94 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one FeF6 octahedra, corners with five FeF5 trigonal bipyramids, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–F bond distances ranging from 1.88–1.93 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with five LiF4 tetrahedra, a cornercorner with one FeF5 trigonal bipyramid, an edgeedge with one FeF6 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 2.02–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent FeF6 octahedra, corners with five LiF4 tetrahedra, a cornercorner with one FeF5 trigonal bipyramid, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–F bond distances ranging from 1.98–2.15 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 tetrahedra, corners with two equivalent FeF5 trigonal bipyramids, an edgeedge with one FeF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 2.02–2.23 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.
DOI: 10.17188/1304407
title: Materials Data on Li2FeF5 by Materials Project

description: Li2FeF5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. There are a spread of Li–F bond distances ranging from 1.83–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.39 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.18 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There is one shorter (1.87 Å) and two longer (2.06 Å) Li–F bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Fe–F bond distances ranging from 1.88–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of Fe–F bond distances ranging from 1.93–1.98 Å. 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 Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted edge-sharing FLi3Fe tetrahedra. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Fe3+ atoms.
DOI: 10.17188/1304409
title: Materials Data on Li2Fe3F8 by Materials Project

description: Li2Fe3F8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.06 Å) and three longer (2.52 Å) Li–F bond lengths. Fe2+ is bonded to six F1- atoms to form edge-sharing FeF6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1304411
title: Materials Data on LiFeF5 by Materials Project

description: LiFeF5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiFeF5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a trigonal non-coplanar geometry to three F atoms. There is two shorter (1.85 Å) and one longer (1.86 Å) Li–F bond length. In the second Li site, Li is bonded to four F atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent FeF5 square pyramids and an edgeedge with one FeF5 square pyramid. There are two shorter (1.98 Å) and two longer (2.36 Å) Li–F bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a square pyramidal geometry to five F atoms. There are a spread of Fe–F bond distances ranging from 1.78–1.83 Å. In the second Fe site, Fe is bonded to five F atoms to form FeF5 square pyramids that share corners with two equivalent LiF4 trigonal pyramids and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Fe–F bond distances ranging from 1.80–1.87 Å. There are six inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Li and one Fe atom. In the second F site, F is bonded in a single-bond geometry to one Fe atom. In the third F site, F is bonded in a single-bond geometry to one Fe atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the fifth F site, F is bonded in a water-like geometry to one Li and one Fe atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom.
DOI: 10.17188/1304412
title: Materials Data on Li2MnWO6 by Materials Project

description: Li2WMnO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.99 Å) and three longer (2.43 Å) Li–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.92 Å) and three longer (1.97 Å) W–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.91 Å) and three longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one W6+, and one Mn4+ atom to form a mixture of distorted corner and edge-sharing OLi2MnW tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Mn4+ atom.
DOI: 10.17188/1304413
title: Materials Data on Li2Mn3SbO8 by Materials Project

description: Li2Mn3SbO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.01 Å) and one longer (2.24 Å) Li–O bond lengths. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.01 Å) and two longer (2.17 Å) Mn–O bond lengths. Sb3+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Sb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn+3.67+, and one Sb3+ atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.67+ atoms to form distorted corner-sharing OLiMn3 tetrahedra.
DOI: 10.17188/1304414
title: Materials Data on Li4Mn3Cr3(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: 10.17188/1304415
title: Materials Data on Li4Ti3V2Cr4O18 (SG:26) 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: 10.17188/1304417
title: Materials Data on V3Fe2Te(PO4)6 by Materials Project

description: V3Fe2Te(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.02 Å) V–O bond length. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.98 Å) and three longer (2.09 Å) V–O bond lengths. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.06 Å) V–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one TeO6 octahedra. There are three shorter (2.14 Å) and three longer (2.26 Å) Fe–O bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.26 Å) Fe–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 FeO6 octahedra, a cornercorner with one TeO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one TeO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. Te2- is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (2.09 Å) and three longer (2.23 Å) Te–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one Te2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.50+, one P5+, and one Te2- atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom.
DOI: 10.17188/1304424
title: Materials Data on Li2Fe3F8 by Materials Project

description: Li2Fe3F8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.42 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–F bond distances ranging from 2.06–2.16 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–F bond distances ranging from 2.01–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms.