cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293296
title: Materials Data on V6O7F5 by Materials Project

description: V6O7F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent V+3.17+ sites. In the first V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.91–1.99 Å. There are one shorter (2.15 Å) and one longer (2.23 Å) V–F bond lengths. In the second V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.95 Å) and two longer (1.97 Å) V–O bond length. There are two shorter (2.07 Å) and one longer (2.13 Å) V–F bond lengths. In the third V+3.17+ site, V+3.17+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is two shorter (1.98 Å) and two longer (1.99 Å) V–O bond length. Both V–F bond lengths are 2.07 Å. In the fourth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is one shorter (1.92 Å) and two longer (2.00 Å) V–O bond length. There are two shorter (2.06 Å) and one longer (2.09 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 V+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms.
DOI: 10.17188/1293297
title: Materials Data on Li4CoO4 (SG:94) 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: 10.17188/1293299
title: Materials Data on MnOF by Materials Project

description: MnOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. There are one shorter (2.28 Å) and one longer (2.29 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.91 Å) and one longer (1.93 Å) Mn–O bond length. There are two shorter (2.05 Å) and two longer (2.11 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 1.90 Å. All Mn–F bond lengths are 2.06 Å. In the fourth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.89 Å) and two longer (1.96 Å) Mn–O bond length. There are two shorter (2.07 Å) and one longer (2.14 Å) Mn–F bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Mn–O bond lengths are 1.97 Å. Both Mn–F bond lengths are 2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms.
DOI: 10.17188/1293301
title: Materials Data on Co3OF5 by Materials Project

description: Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Co–O bond length is 1.77 Å. There are four shorter (2.07 Å) and one longer (2.10 Å) Co–F bond lengths. In the second Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Co–O bond length is 2.01 Å. There are a spread of Co–F bond distances ranging from 2.06–2.15 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (1.99 Å) and four longer (2.08 Å) Co–F bond lengths. In the fourth Co+2.33+ site, Co+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. Both Co–O bond lengths are 2.04 Å. There are two shorter (2.05 Å) and two longer (2.11 Å) Co–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms.
DOI: 10.17188/1293303
title: Materials Data on FeOF (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: 10.17188/1293304
title: Materials Data on Li3Fe2(BO4)2 (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: 10.17188/1293306
title: Materials Data on Li9Mn4(BO3)8 (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: 10.17188/1293309
title: Materials Data on FeOF (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: 10.17188/1293313
title: Materials Data on FeOF (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: 10.17188/1293314
title: Materials Data on Li5Mn3Co2(PO4)6 (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: 10.17188/1293315
title: Materials Data on FeOF (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: 10.17188/1293316
title: Materials Data on NbFe3Co2(PO4)6 (SG:146) 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: 10.17188/1293320
title: Materials Data on Li2Ni3(BO3)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: 10.17188/1293321
title: Materials Data on LiMnF4 (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: 10.17188/1293322
title: Materials Data on Cr4OF11 (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: 10.17188/1293323
title: Materials Data on VOF by Materials Project

description: VOF 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 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 46–57°. There is one shorter (1.94 Å) and two longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.07–2.17 Å. 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 43–55°. There is one shorter (1.93 Å) and two longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.04–2.13 Å. There are two 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 3-coordinate geometry to three V3+ atoms. There are two 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.
DOI: 10.17188/1293324
title: Materials Data on Li9Cr4(BO3)8 (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: 10.17188/1293325
title: Materials Data on Cr4OF11 (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: 10.17188/1293326
title: Materials Data on Cr4OF11 (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: 10.17188/1293327
title: Materials Data on Mn12O5F19 (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: 10.17188/1293328
title: Materials Data on Li3Mn2P2(O4F)2 (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: 10.17188/1293329
title: Materials Data on LiMnPO4F (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: 10.17188/1293330
title: Materials Data on Co6O5F7 (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: 10.17188/1293331
title: Materials Data on Li2Fe2P4H3O16 (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: 10.17188/1293333
title: Materials Data on Li4CrP2(O4F)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: 10.17188/1293334
title: Materials Data on LiCoSiO4 by Materials Project

description: LiCoSiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.88 Å) Co–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CoO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom.
DOI: 10.17188/1293336
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: 10.17188/1293337
title: Materials Data on Co3(OF2)2 by Materials Project

description: Co3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is one shorter (1.85 Å) and one longer (1.89 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.99–2.14 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. Both Co–O bond lengths are 1.97 Å. There are a spread of Co–F bond distances ranging from 1.97–2.12 Å. O2- is bonded in a trigonal planar geometry to three Co+2.67+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Co+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.67+ atoms.
DOI: 10.17188/1293338
title: Materials Data on ZnFeH4O2F5 by Materials Project

description: ZnFeF5(H2O)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There is four shorter (1.96 Å) and two longer (1.98 Å) Fe–F bond length. Zn2+ is bonded to two O2- and four F1- atoms to form ZnO2F4 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are one shorter (2.04 Å) and one longer (2.05 Å) Zn–O bond lengths. There are two shorter (2.11 Å) and two longer (2.12 Å) Zn–F bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1293339
title: Materials Data on LiCoH8(CO5)2 (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: 10.17188/1293340
title: Materials Data on LiCoSiO4 by Materials Project

description: LiCoSiO4 crystallizes in the monoclinic Pc 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 1.94–2.12 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.87 Å) Co–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co3+, and one Si4+ atom.