cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1294158
title: Materials Data on Mn3(OF2)2 by Materials Project

description: Mn3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. Both Mn–O bond lengths are 1.97 Å. All Mn–F bond lengths are 2.09 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Mn–O bond length is 1.92 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.13 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. All Mn–O bond lengths are 1.97 Å. There are one shorter (2.11 Å) and two longer (2.21 Å) Mn–F bond lengths. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnOF5 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. Both Mn–O bond lengths are 1.99 Å. There are two shorter (2.15 Å) and two longer (2.19 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.67+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms.
DOI: 10.17188/1294160
title: Materials Data on MnOF (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: 10.17188/1294161
title: Materials Data on V6O11F by Materials Project

description: V6O11F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent V+3.83+ sites. In the first V+3.83+ site, V+3.83+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO6 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of V–O bond distances ranging from 1.77–2.00 Å. The V–F bond length is 2.15 Å. In the second V+3.83+ site, V+3.83+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent VO6 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. In the third V+3.83+ site, V+3.83+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of V–O bond distances ranging from 1.84–2.14 Å. In the fourth V+3.83+ site, V+3.83+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight equivalent VO5F octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is one shorter (1.81 Å) and four longer (1.95 Å) V–O bond length. The V–F bond length is 2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.83+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.83+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.83+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.83+ atoms.
DOI: 10.17188/1294163
title: Materials Data on Li3Co5OF11 (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: 10.17188/1294164
title: Materials Data on Li5CoO3F (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: 10.17188/1294165
title: Materials Data on Mn3(OF2)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: 10.17188/1294166
title: Materials Data on Mn6O5F7 (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: 10.17188/1294203
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: 10.17188/1294204
title: Materials Data on CeCo5 by Materials Project

description: CeCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.82 Å) and twelve longer (3.16 Å) Ce–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are six shorter (2.46 Å) and three longer (2.82 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. All Co–Co bond lengths are 2.44 Å.
DOI: 10.17188/1294205
title: Materials Data on Sc2Si2O7 by Materials Project

description: Sc2Si2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded to eight O2- atoms to form distorted ScO8 hexagonal bipyramids that share edges with six equivalent ScO8 hexagonal bipyramids and edges with six equivalent SiO6 octahedra. There are two shorter (2.03 Å) and six longer (2.34 Å) Sc–O bond lengths. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and edges with six equivalent ScO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Si–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sc3+ atoms to form corner-sharing OSc4 tetrahedra.
DOI: 10.17188/1294207
title: Materials Data on Co6O7F5 (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: 10.17188/1294209
title: Materials Data on LiCo2OF3 (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: 10.17188/1294210
title: Materials Data on Li4TiV3O8 by Materials Project

description: LiTiO2(LiVO2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one LiTiO2 ribbon oriented in the (0, 1, 1) direction and three LiVO2 ribbons oriented in the (0, 1, 1) direction. In the LiTiO2 ribbon, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) Li–O bond length. Ti4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In each LiVO2 ribbon, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) Li–O bond length. V+2.67+ is bonded in a linear geometry to two O2- atoms. Both V–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V+2.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V+2.67+ atom.
DOI: 10.17188/1294211
title: Materials Data on Li3TiFe3O8 (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: 10.17188/1294212
title: Materials Data on Li3CoO2F (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: 10.17188/1294213
title: Materials Data on VOF2 (SG:13) 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: 10.17188/1294216
title: Materials Data on Mn6OF11 (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: 10.17188/1294217
title: Materials Data on NaV(PO4)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: 10.17188/1294218
title: Materials Data on V2OF5 (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: 10.17188/1294220
title: Materials Data on V3OF11 (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: 10.17188/1294221
title: Materials Data on Li4Ti3VO8 (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: 10.17188/1294222
title: Materials Data on Na2Fe2O5 (SG:46) 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: 10.17188/1294223
title: Materials Data on Li3Co3NiO8 (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: 10.17188/1294224
title: Materials Data on Co6O5F7 (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: 10.17188/1294225
title: Materials Data on Li2TiNiO4 by Materials Project

description: Li2NiTiO4 is alpha Po-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.06 Å) and four longer (2.14 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.19 Å) and four longer (2.20 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is two shorter (1.96 Å) and four longer (2.01 Å) Ti–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.08 Å) and two longer (2.10 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OLi3TiNi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Ni2+ atom to form OLi3Ti2Ni octahedra that share corners with six equivalent OLi3Ti2Ni octahedra and edges with twelve OLi3TiNi2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1294226
title: Materials Data on V6O5F19 (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: 10.17188/1294227
title: Materials Data on NaMn2O4 by Materials Project

description: NaMn2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. All Na–O bond lengths are 2.18 Å. Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six equivalent MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.11 Å) Mn–O bond lengths. O2- is bonded to one Na1+ and three equivalent Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra.
DOI: 10.17188/1294228
title: Materials Data on MnOF (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: 10.17188/1294229
title: Materials Data on Co6O5F7 (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: 10.17188/1294230
title: Materials Data on MnOF (SG:92) 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: 10.17188/1294231
title: Materials Data on MnOF (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: 10.17188/1294232
title: Materials Data on Li2VO2F (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: 10.17188/1294233
title: Materials Data on Li3Co4O4F3 (SG:139) 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: 10.17188/1294234
title: Materials Data on Co6O5F7 (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: 10.17188/1294235
title: Materials Data on V4O5F7 (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: 10.17188/1294236
title: Materials Data on Li3V3P8O29 (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: 10.17188/1294239
title: Materials Data on Na(FeO2)2 by Materials Project

description: Na(FeO2)2 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are two shorter (2.14 Å) and two longer (2.18 Å) Na–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.06 Å) and two longer (2.08 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There is two shorter (1.92 Å) and four longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There is two shorter (1.92 Å) and four longer (1.97 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to one Na and three Fe atoms to form a mixture of edge and corner-sharing ONaFe3 tetrahedra. In the second O site, O is bonded to one Na and three Fe atoms to form a mixture of distorted edge and corner-sharing ONaFe3 tetrahedra. In the third O site, O is bonded to one Na and three Fe atoms to form a mixture of edge and corner-sharing ONaFe3 tetrahedra.
DOI: 10.17188/1294240
title: Materials Data on Ni3OF5 (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: 10.17188/1294291
title: Materials Data on Co6O5F7 (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: 10.17188/1294292
title: Materials Data on Li10V5Cr3O16 (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: 10.17188/1294293
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