cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296391
title: Materials Data on MnCoO4 (SG:10) 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: 10.17188/1296392
title: Materials Data on Li3NiOF3 (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: 10.17188/1296393
title: Materials Data on Li5VF8 by Materials Project

description: Li5VF8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two 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 LiF6 octahedra, edges with two equivalent VF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–F bond distances ranging from 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with two equivalent VF6 octahedra and edges with eight equivalent LiF6 octahedra. There are two shorter (1.98 Å) and four longer (2.04 Å) Li–F bond lengths. V3+ is bonded to six F1- atoms to form VF6 octahedra that share edges with ten LiF6 octahedra. There is four shorter (1.95 Å) and two longer (2.01 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one V3+ atom to form a mixture of corner and edge-sharing FLi4V square pyramids. In the second F1- site, F1- is bonded to five Li1+ atoms to form a mixture of corner and edge-sharing FLi5 square pyramids. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.
DOI: 10.17188/1296394
title: Materials Data on KMnO2 by Materials Project

description: KMnO2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form edge-sharing KO6 octahedra. There are a spread of K–O bond distances ranging from 2.54–2.78 Å. Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.02 Å) and one longer (2.57 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+ and three equivalent Mn3+ atoms to form distorted edge-sharing OK3Mn3 octahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1296395
title: Materials Data on MgMnO2 by Materials Project

description: MgMnO2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.15 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1296396
title: Materials Data on LiVF5 by Materials Project

description: LiVF5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two LiVF5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.95 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.92 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–F bond distances ranging from 1.78–2.02 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–F bond distances ranging from 1.77–2.02 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1296397
title: Materials Data on LiV3F10 (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: 10.17188/1296398
title: Materials Data on Li3Mn5O2F9 (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: 10.17188/1296399
title: Materials Data on Li3TiMn3O8 (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: 10.17188/1296400
title: Materials Data on LiCoO2 (SG:186) 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: 10.17188/1296401
title: Materials Data on Ti6Co3O16 (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: 10.17188/1296402
title: Materials Data on Li4V4(OF3)3 by Materials Project

description: Li4V4(OF3)3 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 in a 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 2.09 Å. There are a spread of Li–F bond distances ranging from 1.95–2.01 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.51 Å. In the fourth 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 1.82–2.21 Å. There are four inequivalent V+2.75+ sites. In the first V+2.75+ site, V+2.75+ is bonded in a 2-coordinate geometry to one O2- and two F1- atoms. The V–O bond length is 1.72 Å. There are one shorter (1.88 Å) and one longer (2.36 Å) V–F bond lengths. In the second V+2.75+ site, V+2.75+ is bonded in a 1-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.56 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.54 Å. In the third V+2.75+ site, V+2.75+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.66 Å) and one longer (1.69 Å) V–O bond length. There are one shorter (2.02 Å) and one longer (2.08 Å) V–F bond lengths. In the fourth V+2.75+ site, V+2.75+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The V–O bond length is 1.89 Å. There are a spread of V–F bond distances ranging from 1.74–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V+2.75+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V+2.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two V+2.75+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted water-like geometry to two V+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one V+2.75+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one V+2.75+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.75+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and one V+2.75+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.75+ atoms. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ atoms.
DOI: 10.17188/1296404
title: Materials Data on Li6V5(P2O7)4 (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: 10.17188/1296405
title: Materials Data on Li2FeSiO4 (SG:121) 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: 10.17188/1296406
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: 10.17188/1296407
title: Materials Data on Co2NiO6 (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: 10.17188/1296408
title: Materials Data on LiMnF5 (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: 10.17188/1296409
title: Materials Data on LiCrSiO4 (SG:74) 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: 10.17188/1296410
title: Materials Data on Li3SiNi3O8 (SG:10) 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: 10.17188/1296411
title: Materials Data on LiFePO4 by Materials Project

description: LiFePO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.55 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom.
DOI: 10.17188/1296412
title: Materials Data on Mn7F18 (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: 10.17188/1296413
title: Materials Data on Ti(CoO3)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: 10.17188/1296414
title: Materials Data on LiFePO4 by Materials Project

description: LiFePO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.11 Å) and four longer (2.26 Å) Li–O bond lengths. Fe2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.19 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom.
DOI: 10.17188/1296415
title: Materials Data on LiV(OF)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: 10.17188/1296416
title: Materials Data on LiFe(SiO3)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: 10.17188/1296417
title: Materials Data on Ti2CoO5 (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: 10.17188/1296418
title: Materials Data on LiV2OF5 by Materials Project

description: LiV2OF5 is zeta iron carbide-derived structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with twelve VOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.14–2.34 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra and edges with three equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 2.01–2.09 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra and edges with three equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 2.02–2.08 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.
DOI: 10.17188/1296419
title: Materials Data on LiV2OF5 (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: 10.17188/1296420
title: Materials Data on VF4 (SG:53) 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: 10.17188/1296421
title: Materials Data on Li5FeO3F (SG:40) 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: 10.17188/1296422
title: Materials Data on MnF4 (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: 10.17188/1296423
title: Materials Data on FeCo3O8 (SG:166) 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: 10.17188/1296424
title: Materials Data on Mn2F7 (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: 10.17188/1296425
title: Materials Data on Mn2F5 (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: 10.17188/1296426
title: Materials Data on Li2VOF5 (SG:144) 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: 10.17188/1296427
title: Materials Data on VF4 (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: 10.17188/1296428
title: Materials Data on Li2CrCoO4 (SG:74) 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: 10.17188/1296429
title: Materials Data on VF5 (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: 10.17188/1296430
title: Materials Data on Li5Mn5(FeO6)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