cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296181
title: Materials Data on Li4Co7(OF7)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: 10.17188/1296182
title: Materials Data on V2O3F (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: 10.17188/1296183
title: Materials Data on Li7Mn3Co3O16 (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: 10.17188/1296184
title: Materials Data on Na8(NiO2)9 (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: 10.17188/1296185
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: 10.17188/1296186
title: Materials Data on NaMnO2 (SG:141) 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: 10.17188/1296187
title: Materials Data on Na9Ni7O16 (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: 10.17188/1296189
title: Materials Data on Li4Co7(OF7)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: 10.17188/1296190
title: Materials Data on Li6V5SbO12 by Materials Project

description: Li6V5SbO12 is Ilmenite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with five VO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. There are three inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO4 tetrahedra, edges with six VO6 octahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.06–2.15 Å. In the second V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO4 tetrahedra, edges with six equivalent VO6 octahedra, and edges with two equivalent LiO4 tetrahedra. There are four shorter (2.16 Å) and two longer (2.18 Å) V–O bond lengths. In the third V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO4 tetrahedra, edges with three equivalent VO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of V–O bond distances ranging from 2.08–2.13 Å. Sb3- is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six equivalent VO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+4.20+, and one Sb3- atom. In the second O2- site, O2- is bonded to three Li1+ and three V+4.20+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+ and three V+4.20+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+4.20+, and one Sb3- atom.
DOI: 10.17188/1296191
title: Materials Data on Li3TiV3O8 (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: 10.17188/1296193
title: Materials Data on CoOF by Materials Project

description: CoOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.87 Å) and two longer (1.88 Å) Co–O bond length. There are one shorter (2.19 Å) and one longer (2.29 Å) Co–F bond lengths. In the second Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. Both Co–O bond lengths are 1.97 Å. There are two shorter (2.00 Å) and two longer (2.06 Å) Co–F bond lengths. In the third Co3+ site, Co3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. Both Co–O bond lengths are 1.90 Å. All Co–F bond lengths are 2.01 Å. In the fourth Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is one shorter (1.83 Å) and two longer (1.85 Å) Co–O bond length. There is two shorter (1.95 Å) and one longer (1.98 Å) Co–F bond length. In the fifth Co3+ site, Co3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO2F4 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Co–O bond lengths are 1.87 Å. Both Co–F bond lengths are 2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms.
DOI: 10.17188/1296194
title: Materials Data on Co2O3F by Materials Project

description: Co2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.85 Å) and two longer (1.92 Å) Co–O bond length. Both Co–F bond lengths are 2.04 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Co–O bond distances ranging from 1.85–1.88 Å. There are one shorter (2.00 Å) and one longer (2.02 Å) Co–F bond lengths. In the third Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.79 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 1.94 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.79 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 2.04 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is one shorter (1.80 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.
DOI: 10.17188/1296196
title: Materials Data on Mn6OF11 (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: 10.17188/1296197
title: Materials Data on Na5Mn11O24 (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: 10.17188/1296198
title: Materials Data on Li4CoOF4 (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: 10.17188/1296200
title: Materials Data on VOF by Materials Project

description: VOF is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.93 Å) and two longer (1.99 Å) V–O bond length. There are two shorter (2.10 Å) and one longer (2.14 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is one shorter (1.92 Å) and two longer (1.98 Å) V–O bond length. There are one shorter (2.13 Å) and two longer (2.14 Å) V–F bond lengths. In the third V3+ site, V3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 1.92–2.00 Å. There are a spread of V–F bond distances ranging from 2.10–2.15 Å. There are three 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 distorted 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. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms.
DOI: 10.17188/1296203
title: Materials Data on Ni3OF5 (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: 10.17188/1296204
title: Materials Data on Mn6O5F7 by Materials Project

description: Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.92 Å) and one longer (1.93 Å) Mn–O bond length. There are two shorter (2.06 Å) and two longer (2.10 Å) Mn–F bond lengths. In the second Mn+2.83+ site, Mn+2.83+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Mn–O bond length is 1.89 Å. There are one shorter (2.03 Å) and four longer (2.08 Å) Mn–F bond lengths. In the third Mn+2.83+ site, Mn+2.83+ 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 46–56°. There is two shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. There are one shorter (2.11 Å) and two longer (2.26 Å) Mn–F bond lengths. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All Mn–O bond lengths are 1.98 Å. Both Mn–F bond lengths are 2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms.
DOI: 10.17188/1296205
title: Materials Data on LiCo2OF3 by Materials Project

description: LiCo2OF3 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.85 Å. There is one shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with four equivalent CoOF5 octahedra and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. Both Co–O bond lengths are 1.94 Å. There are two shorter (2.22 Å) and two longer (2.27 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with four equivalent CoOF5 octahedra and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Co–O bond lengths are 1.94 Å. There are two shorter (2.23 Å) and two longer (2.26 Å) Co–F bond lengths. In the third Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Co–O bond length is 1.97 Å. There are a spread of Co–F bond distances ranging from 2.05–2.20 Å. O2- is bonded to one Li1+ and three Co2+ atoms to form corner-sharing OLiCo3 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms.
DOI: 10.17188/1296206
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: 10.17188/1296207
title: Materials Data on Li3Co(NiO3)2 (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: 10.17188/1296208
title: Materials Data on V4(OF3)3 (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: 10.17188/1296209
title: Materials Data on Na4(NiO2)5 (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: 10.17188/1296211
title: Materials Data on Li3Fe(PO4)2 (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: 10.17188/1296212
title: Materials Data on K3SiTe3 by Materials Project

description: (K)3SiTe3 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twelve potassium molecules and two SiTe3 clusters. In each SiTe3 cluster, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.41 Å. There are two shorter (2.54 Å) and one longer (2.55 Å) Si–Te bond lengths. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1296213
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