cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293504
title: Materials Data on Li2MnF4 by Materials Project

description: Li2MnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.99–2.16 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.22 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.07–2.45 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Mn–F bond lengths. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share corners with three equivalent FLi3Mn2 trigonal bipyramids, corners with six FLi3Mn trigonal pyramids, and edges with two FLi3Mn trigonal pyramids. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share corners with four equivalent FLi3Mn2 trigonal bipyramids, corners with six FLi3Mn trigonal pyramids, and edges with two FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to three Li1+ and two Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi3Mn2 trigonal bipyramids. In the fifth F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form FLi3Mn trigonal pyramids that share a cornercorner with one FLi3Mn2 trigonal bipyramid, corners with eight FLi3Mn trigonal pyramids, an edgeedge with one FLi3Mn2 trigonal bipyramid, and an edgeedge with one FLi3Mn trigonal pyramid. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share a cornercorner with one FLi3Mn2 trigonal bipyramid, corners with seven FLi3Mn trigonal pyramids, an edgeedge with one FLi3Mn2 trigonal bipyramid, and edges with two FLi3Mn trigonal pyramids. In the eighth F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form FLi3Mn trigonal pyramids that share a cornercorner with one FLi3Mn2 trigonal bipyramid, corners with seven FLi3Mn trigonal pyramids, an edgeedge with one FLi3Mn2 trigonal bipyramid, and an edgeedge with one FLi3Mn trigonal pyramid.
DOI: 10.17188/1293505
title: Materials Data on Li2PWO6 (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: 10.17188/1293506
title: Materials Data on Li3VP3O11 (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: 10.17188/1293507
title: Materials Data on LiMn2F7 by Materials Project

description: LiMn2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Li–F bond distances ranging from 2.01–2.26 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with five equivalent MnF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Mn–F bond distances ranging from 1.86–2.16 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms.
DOI: 10.17188/1293508
title: Materials Data on Li4V7(PO4)6 (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: 10.17188/1293509
title: Materials Data on V4O7F5 by Materials Project

description: V4O7F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 17–31°. There are a spread of V–O bond distances ranging from 1.67–2.11 Å. There are a spread of V–F bond distances ranging from 1.92–2.05 Å. In the second V+4.75+ site, V+4.75+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of V–O bond distances ranging from 1.67–2.19 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) V–F bond length. In the third V+4.75+ site, V+4.75+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of V–O bond distances ranging from 1.68–2.09 Å. There are a spread of V–F bond distances ranging from 1.97–2.01 Å. In the fourth V+4.75+ site, V+4.75+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of V–O bond distances ranging from 1.67–2.20 Å. Both V–F bond lengths are 1.95 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.75+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms.
DOI: 10.17188/1293511
title: Materials Data on LiFe(CoO3)2 by Materials Project

description: LiFe(CoO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are four shorter (2.13 Å) and two longer (2.20 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.01 Å) and four longer (2.03 Å) Fe–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi2Fe2Co square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Co4+ atoms.
DOI: 10.17188/1293512
title: Materials Data on Li3MnF6 (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: 10.17188/1293513
title: Materials Data on LiMn5O3F5 by Materials Project

description: LiMn5O3F5 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 six MnOF3 tetrahedra and edges with six MnO3F3 octahedra. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 2.13–2.38 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one O2- and three F1- atoms to form MnOF3 tetrahedra that share corners with three equivalent LiOF5 octahedra and corners with nine MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. The Mn–O bond length is 2.01 Å. There are one shorter (2.10 Å) and two longer (2.11 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to two O2- and two equivalent F1- atoms to form MnO2F2 tetrahedra that share corners with three equivalent LiOF5 octahedra and corners with nine MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are one shorter (1.99 Å) and one longer (2.04 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.17 Å. In the third Mn2+ site, Mn2+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with six MnOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four MnO3F3 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.13 Å. There are a spread of Mn–F bond distances ranging from 2.32–2.35 Å. In the fourth Mn2+ site, Mn2+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six MnOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four equivalent MnO3F3 octahedra. There are one shorter (2.06 Å) and one longer (2.08 Å) Mn–O bond lengths. There are two shorter (2.26 Å) and two longer (2.30 Å) Mn–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn2+ atoms to form distorted corner-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the third O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms.
DOI: 10.17188/1293514
title: Materials Data on Li2VO2F (SG:65) 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: 10.17188/1293515
title: Materials Data on Li2MnF4 by Materials Project

description: Li2MnF4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent MnF4 tetrahedra and edges with six LiF6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent MnF4 tetrahedra, and edges with seven LiF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–F bond distances ranging from 2.06–2.12 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent MnF4 tetrahedra and edges with six LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.01–2.14 Å. Mn2+ is bonded to four F1- atoms to form MnF4 tetrahedra that share corners with ten LiF6 octahedra and a cornercorner with one MnF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Mn–F bond distances ranging from 2.00–2.06 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share a cornercorner with one FLi5 square pyramid, corners with nine FLi3Mn trigonal pyramids, an edgeedge with one FLi5 square pyramid, and edges with two FLi3Mn trigonal pyramids. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share corners with two equivalent FLi5 square pyramids, corners with nine FLi3Mn trigonal pyramids, an edgeedge with one FLi5 square pyramid, and edges with two equivalent FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with eight FLi3Mn trigonal pyramids, edges with two equivalent FLi5 square pyramids, and edges with six FLi3Mn trigonal pyramids.
DOI: 10.17188/1293517
title: Materials Data on V2PH10NO11 (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: 10.17188/1293518
title: Materials Data on FeOF by Materials Project

description: FeOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Fe–O bond lengths are 1.99 Å. Both Fe–F bond lengths are 2.19 Å. In the second Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe–O bond length. There are two shorter (2.05 Å) and two longer (2.07 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.89 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.11 Å) and one longer (2.30 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO2F4 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Fe–O bond lengths are 1.99 Å. Both Fe–F bond lengths are 2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.
DOI: 10.17188/1293519
title: Materials Data on LiWF6 (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: 10.17188/1293520
title: Materials Data on Li2VF6 (SG:33) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1293521
title: Materials Data on Li3VF6 (SG:33) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1293523
title: Materials Data on Fe9O10 (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: 10.17188/1293524
title: Materials Data on LiP4WO12 (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: 10.17188/1293525
title: Materials Data on Li2Co(SiO3)2 (SG:43) 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: 10.17188/1293526
title: Materials Data on Li5V(PO4)3 (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: 10.17188/1293527
title: Materials Data on Li2V3P9O28 (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: 10.17188/1293528
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: 10.17188/1293530
title: Materials Data on Cr3Fe3(TeO8)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: 10.17188/1293531
title: Materials Data on Li4V7(PO4)6 (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: 10.17188/1293532
title: Materials Data on Li3V3(PO4)4 (SG:4) 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: 10.17188/1293533
title: Materials Data on LiP4WO12 (SG:20) 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: 10.17188/1293534
title: Materials Data on LiP3W2O13 (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: 10.17188/1293535
title: Materials Data on Ca3V10O25 (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: 10.17188/1293537
title: Materials Data on LiP4WO12 (SG:4) 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