cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1294369
title: Materials Data on Li4TiMn3O8 (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: 10.17188/1294370
title: Materials Data on Mn6O5F7 (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: 10.17188/1294372
title: Materials Data on Mn6O7F5 (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: 10.17188/1294373
title: Materials Data on V3OF11 (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: 10.17188/1294374
title: Materials Data on Li8MnNi7O16 (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: 10.17188/1294375
title: Materials Data on Mn6O5F7 (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: 10.17188/1294376
title: Materials Data on NaMnPCO7 (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: 10.17188/1294377
title: Materials Data on V4OF11 by Materials Project

description: V4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+3.25+ sites. In the first V+3.25+ site, V+3.25+ is bonded in a 2-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 1.59 Å. There are a spread of V–F bond distances ranging from 1.65–2.45 Å. In the second V+3.25+ site, V+3.25+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.64–2.56 Å. In the third V+3.25+ site, V+3.25+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.64–2.44 Å. In the fourth V+3.25+ site, V+3.25+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.37 Å. There are a spread of V–F bond distances ranging from 1.69–2.50 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+3.25+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.25+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two V+3.25+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two V+3.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two V+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two V+3.25+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.25+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two V+3.25+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one V+3.25+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.25+ atoms.
DOI: 10.17188/1294380
title: Materials Data on Li6Co2OF11 by Materials Project

description: Li6Co2OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.69–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.67–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.63–1.99 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.55 Å. In the sixth 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 1.73–2.18 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The Co–O bond length is 1.62 Å. There are a spread of Co–F bond distances ranging from 1.62–1.95 Å. In the second Co+3.50+ site, Co+3.50+ is bonded in a 2-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 2.16 Å. There are a spread of Co–F bond distances ranging from 1.77–2.30 Å. O2- is bonded in a 1-coordinate geometry to two Co+3.50+ and one F1- atom. The O–F bond length is 2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Li1+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Li1+ and one Co+3.50+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Co+3.50+ atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ atoms. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Co+3.50+ atom. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Co+3.50+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Co+3.50+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+, one Co+3.50+, and one O2- atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Co+3.50+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Li1+ and one Co+3.50+ atom.
DOI: 10.17188/1294381
title: Materials Data on Li4Cr3Fe3(WO8)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: 10.17188/1294382
title: Materials Data on Mn3(O2F)2 (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: 10.17188/1294383
title: Materials Data on NaNi2P3O10 (SG:11) 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: 10.17188/1294384
title: Materials Data on Mn6OF11 (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: 10.17188/1294385
title: Materials Data on Li5Ni2(PO4)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: 10.17188/1294387
title: Materials Data on Na2VPO6 (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: 10.17188/1294388
title: Materials Data on Li10V3Cr5O16 (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: 10.17188/1294389
title: Materials Data on Na2Ni3(P2O7)2 (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: 10.17188/1294390
title: Materials Data on Li2Ni3TeO8 by Materials Project

description: Li2Ni3TeO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra and corners with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (1.98 Å) and one longer (2.02 Å) Li–O bond lengths. Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (1.94 Å) and four longer (2.08 Å) Ni–O bond lengths. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Ni+3.33+ atoms to form distorted OLiNi3 tetrahedra that share corners with three equivalent OLiNi3 tetrahedra, corners with nine equivalent OLiNi2Te trigonal pyramids, and edges with three equivalent OLiNi2Te trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ni+3.33+, and one Te4+ atom to form distorted OLiNi2Te trigonal pyramids that share corners with three equivalent OLiNi3 tetrahedra, corners with nine equivalent OLiNi2Te trigonal pyramids, an edgeedge with one OLiNi3 tetrahedra, and edges with two equivalent OLiNi2Te trigonal pyramids.
DOI: 10.17188/1294391
title: Materials Data on Mn2O3F (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: 10.17188/1294392
title: Materials Data on Li2CoOF2 (SG:129) 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: 10.17188/1294393
title: Materials Data on Ni6OF11 (SG:38) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1294395
title: Materials Data on Mn6O7F5 by Materials Project

description: Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is two shorter (1.92 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.12 Å. In the second Mn+3.17+ site, Mn+3.17+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. Both Mn–O bond lengths are 1.90 Å. There are two shorter (2.04 Å) and two longer (2.05 Å) Mn–F bond lengths. In the third Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. There are one shorter (2.18 Å) and one longer (2.24 Å) Mn–F bond lengths. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is four shorter (1.94 Å) and one longer (2.04 Å) Mn–O bond length. The Mn–F bond length is 2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms.
DOI: 10.17188/1294396
title: Materials Data on Li8Co(O2F)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: 10.17188/1294397
title: Materials Data on NaNiPO4 (SG:63) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1294398
title: Materials Data on V4O7F5 by Materials Project

description: V4O7F5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to four O2- and two F1- atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of V–O bond distances ranging from 1.73–2.05 Å. There are one shorter (2.02 Å) and one longer (2.11 Å) V–F bond lengths. In the second 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 23–40°. There are a spread of V–O bond distances ranging from 1.66–1.92 Å. There are a spread of V–F bond distances ranging from 1.88–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.75+ atoms. There are three 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 equivalent V+4.75+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent V+4.75+ atoms.
DOI: 10.17188/1294399
title: Materials Data on Na4CoO4 (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: 10.17188/1294400
title: Materials Data on Mn6O5F7 (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: 10.17188/1294401
title: Materials Data on Mn12O7F17 (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: 10.17188/1294402
title: Materials Data on Co2OF3 (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: 10.17188/1294403
title: Materials Data on NaFe(PO3)3 by Materials Project

description: NaFe(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.24 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–72°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1294404
title: Materials Data on V2(OF)3 (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: 10.17188/1294405
title: Materials Data on V3OF11 (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: 10.17188/1294406
title: Materials Data on Li4V3P8O29 (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