cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1297742
title: Materials Data on Li2VOF3 by Materials Project

description: Li2VOF3 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and edges with three VO2F4 octahedra. The corner-sharing octahedral tilt angles are 55°. Both Li–O bond lengths are 2.19 Å. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.29 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 1.93 Å. There are two shorter (2.34 Å) and two longer (2.58 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.34 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share edges with two equivalent LiO2F4 octahedra and edges with two equivalent VO2F4 octahedra. Both V–O bond lengths are 1.95 Å. There are two shorter (2.04 Å) and two longer (2.08 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, an edgeedge with one LiO2F4 octahedra, and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedral tilt angles are 55°. Both V–O bond lengths are 1.93 Å. All V–F bond lengths are 2.08 Å. O2- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OLi2V2 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom.
DOI: 10.17188/1297743
title: Materials Data on LiMn2(PO4)2 (SG:29) 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: 10.17188/1297745
title: Materials Data on LiVF4 by Materials Project

description: LiVF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent VF6 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Li–F bond distances ranging from 1.85–1.96 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with five equivalent LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 1.88–2.09 Å. There are four 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 distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom.
DOI: 10.17188/1297746
title: Materials Data on Li3VCrP2(HO5)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: 10.17188/1297747
title: Materials Data on Mn3(OF3)2 by Materials Project

description: Mn3(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (2.03 Å) and two longer (2.06 Å) Mn–F bond lengths. In the second Mn+3.33+ site, Mn+3.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.86–1.99 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn+3.33+ atoms.
DOI: 10.17188/1297748
title: Materials Data on LiVCr(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: 10.17188/1297749
title: Materials Data on Li3VF6 by Materials Project

description: Li3VF6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1 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 distorted LiF6 pentagonal pyramids that share a cornercorner with one LiF6 octahedra, corners with four equivalent VF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one VF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Li–F bond distances ranging from 1.97–2.29 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one LiF6 pentagonal pyramid, edges with three equivalent VF6 octahedra, an edgeedge with one LiF6 pentagonal pyramid, and a faceface with one LiF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 pentagonal pyramids, edges with three equivalent LiF6 octahedra, and an edgeedge with one LiF6 pentagonal pyramid. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.
DOI: 10.17188/1297750
title: Materials Data on VPO4 by Materials Project

description: VPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V3+ and one P5+ atom.
DOI: 10.17188/1297752
title: Materials Data on Na5Fe6(SiO3)12 (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: 10.17188/1297753
title: Materials Data on Li3Cr(PO4)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: 10.17188/1297755
title: Materials Data on LiCrCO3F2 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1297756
title: Materials Data on Li3Mn3(BO3)4 (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: 10.17188/1297757
title: Materials Data on Li4Mn3(BO3)4 (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: 10.17188/1297758
title: Materials Data on LiFeCO3F2 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1297759
title: Materials Data on LiV2F7 by Materials Project

description: LiV2F7 crystallizes in the monoclinic Cc 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 1.97–2.10 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to seven F1- atoms to form a mixture of distorted edge and corner-sharing VF7 hexagonal pyramids. There are a spread of V–F bond distances ranging from 2.01–2.11 Å. In the second V3+ site, V3+ is bonded to seven F1- atoms to form a mixture of distorted edge and corner-sharing VF7 hexagonal pyramids. There are a spread of V–F bond distances ranging from 2.03–2.07 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms.
DOI: 10.17188/1297760
title: Materials Data on Li4MnFe2(BO3)4 (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: 10.17188/1297761
title: Materials Data on Li3Mn2Fe(BO3)4 (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: 10.17188/1297762
title: Materials Data on LiV(PO4)2 by Materials Project

description: LiV(PO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.44 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There is two shorter (1.84 Å) and four longer (1.93 Å) V–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, 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 bent 120 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1297763
title: Materials Data on LaW9O28 (SG:183) 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: 10.17188/1297764
title: Materials Data on SrLiLa15(CoO8)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: 10.17188/1297765
title: Materials Data on LiVF4 (SG:60) 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: 10.17188/1297766
title: Materials Data on Li2SiNiO4 (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: 10.17188/1297767
title: Materials Data on Li2VF6 by Materials Project

description: Li2VF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 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 F1- atoms. There are a spread of Li–F bond distances ranging from 2.01–2.41 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with three equivalent VF6 octahedra. There are a spread of Li–F bond distances ranging from 1.99–2.13 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share edges with three equivalent LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.85–1.92 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar 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 trigonal planar geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom.
DOI: 10.17188/1297768
title: Materials Data on Li4Mn2Fe(BO3)4 (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: 10.17188/1297769
title: Materials Data on Li2SiNiO4 (SG:29) 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: 10.17188/1297770
title: Materials Data on LiNi6O7 (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: 10.17188/1297771
title: Materials Data on Li6MnNi3(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: 10.17188/1297772
title: Materials Data on Nb4VO12 (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: 10.17188/1297774
title: Materials Data on Li4Mn2Co3Te3O16 (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: 10.17188/1297775
title: Materials Data on Li3MnFe3O8 (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: 10.17188/1297776
title: Materials Data on LiMnCO3F2 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1297777
title: Materials Data on Li2VF5 by Materials Project

description: Li2VF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–F bond distances ranging from 1.92–2.07 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V3+ atom.
DOI: 10.17188/1297778
title: Materials Data on Li3Fe3(BO3)4 (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: 10.17188/1297779
title: Materials Data on Li2Mn3(BO3)4 (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: 10.17188/1297780
title: Materials Data on Li4CuNi3(PO4)4 (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: 10.17188/1297781
title: Materials Data on Li2Mn3(FeO4)3 (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: 10.17188/1297782
title: Materials Data on Li12Mn3VP4(CO7)4 (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