cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1294294
title: Materials Data on LiCo7O7F (SG:156) 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: 10.17188/1294295
title: Materials Data on Li5Co5O9F (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: 10.17188/1294296
title: Materials Data on Na4NiO4 (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: 10.17188/1294297
title: Materials Data on Co3(OF2)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: 10.17188/1294299
title: Materials Data on Mn3OF5 by Materials Project

description: Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Mn–O bond length is 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. The Mn–O bond length is 1.89 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.16 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.27 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.
DOI: 10.17188/1294300
title: Materials Data on Li3Mn(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: 10.17188/1294301
title: Materials Data on V3(O2F)2 by Materials Project

description: V3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are two shorter (1.99 Å) and two longer (2.01 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of V–O bond distances ranging from 1.90–1.97 Å. There are one shorter (2.15 Å) and one longer (2.16 Å) V–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms.
DOI: 10.17188/1294302
title: Materials Data on LiVPO5 (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: 10.17188/1294304
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: 10.17188/1294305
title: Materials Data on Li3CoOF3 (SG:123) 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: 10.17188/1294306
title: Materials Data on Li5Ti2Mn3O10 (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: 10.17188/1294307
title: Materials Data on VOF by Materials Project

description: VOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is one shorter (1.93 Å) and one longer (1.94 Å) V–O bond length. All V–F bond lengths are 2.07 Å. In the second V3+ site, V3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All V–O bond lengths are 2.02 Å. Both V–F bond lengths are 2.09 Å. In the third V3+ site, V3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form VO2F4 octahedra that share corners with eight equivalent VO4F2 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both V–O bond lengths are 1.94 Å. All V–F bond lengths are 2.06 Å. In the fourth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.89 Å) and two longer (1.97 Å) V–O bond length. There are two shorter (2.12 Å) and one longer (2.21 Å) V–F bond lengths. In the fifth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All V–O bond lengths are 2.02 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) V–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms.
DOI: 10.17188/1294308
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: 10.17188/1294309
title: Materials Data on Mn3O5F (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: 10.17188/1294310
title: Materials Data on LiCo5O7F (SG:160) 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: 10.17188/1294311
title: Materials Data on Na3(NiO2)2 by Materials Project

description: Na3(NiO2)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.57 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.27 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.86 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.84 Å. O2- is bonded to four Na1+ and two Ni+2.50+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–75°.
DOI: 10.17188/1294313
title: Materials Data on V4O7F5 by Materials Project

description: V4O7F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.47–2.22 Å. There is one shorter (1.91 Å) and one longer (1.96 Å) V–F bond length. In the second V+4.75+ site, V+4.75+ is bonded in a 2-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.52–2.53 Å. There is one shorter (1.62 Å) and one longer (2.29 Å) V–F bond length. In the third V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.44–2.21 Å. There is one shorter (1.70 Å) and one longer (2.05 Å) V–F bond length. In the fourth V+4.75+ site, V+4.75+ is bonded in a 2-coordinate geometry to three O2- and three F1- atoms. There are a spread of V–O bond distances ranging from 1.36–2.49 Å. There are a spread of V–F bond distances ranging from 2.08–2.38 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.75+ and one F1- atom. The O–F bond length is 2.51 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.75+ and one F1- atom. The O–F bond length is 2.42 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two V+4.75+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two V+4.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one V+4.75+ and two O2- atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms.
DOI: 10.17188/1294314
title: Materials Data on Li8Co(O2F)2 by Materials Project

description: Li8Co(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two equivalent F1- atoms to form LiO2F2 tetrahedra that share corners with two equivalent CoO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one CoO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There is one shorter (1.89 Å) and one longer (1.92 Å) Li–O bond length. There is one shorter (1.94 Å) and one longer (1.98 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent CoO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one CoO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There is two shorter (1.90 Å) and one longer (2.08 Å) Li–O bond length. The Li–F bond length is 1.91 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent CoO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one CoO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. The Li–F bond length is 1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.53 Å. There are one shorter (2.37 Å) and one longer (2.59 Å) Li–F bond lengths. Co2+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with twelve LiO2F2 tetrahedra and edges with six LiO2F2 tetrahedra. There are two shorter (2.05 Å) and two longer (2.14 Å) Co–O bond lengths. Both Co–F bond lengths are 2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Co2+ atom. F1- is bonded in a 7-coordinate geometry to six Li1+ and one Co2+ atom.
DOI: 10.17188/1294315
title: Materials Data on Na2VO3 (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: 10.17188/1294316
title: Materials Data on Na6CoO4 (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: 10.17188/1294317
title: Materials Data on LiCo2OF3 (SG:78) 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: 10.17188/1294318
title: Materials Data on Li2CoO2F by Materials Project

description: Li2CoO2F is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Li–O bond lengths are 2.10 Å. All Li–F bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Li–O bond lengths are 2.10 Å. In the third Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.01 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Co–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form OLi3Co3 octahedra that share corners with three equivalent OLi3Co3 octahedra, corners with three equivalent FLi6 octahedra, edges with three equivalent FLi6 octahedra, and edges with nine OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with three equivalent OLi3Co3 octahedra, corners with three equivalent FLi6 octahedra, edges with three equivalent OLi3Co3 octahedra, and edges with nine equivalent FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1294319
title: Materials Data on Mn3(OF2)2 (SG:31) 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: 10.17188/1294320
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: 10.17188/1294321
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: 10.17188/1294322
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: 10.17188/1294324
title: Materials Data on Na2V13O22 (SG:64) 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: 10.17188/1294325
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: 10.17188/1294326
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: 10.17188/1294327
title: Materials Data on Na8Fe5O14 (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: 10.17188/1294328
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: 10.17188/1294329
title: Materials Data on Li3V3P8O29 (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: 10.17188/1294330
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: 10.17188/1294368
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