cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293375
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: 10.17188/1293376
title: Materials Data on Co3OF5 (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: 10.17188/1293377
title: Materials Data on V3(O2F)2 by Materials Project

description: V3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three 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 edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–O bond distances ranging from 1.87–1.93 Å. Both V–F bond lengths are 2.12 Å. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are two shorter (1.98 Å) and two longer (2.04 Å) V–O bond lengths. There are one shorter (2.09 Å) and one longer (2.11 Å) V–F bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–O bond distances ranging from 1.94–2.01 Å. Both V–F bond lengths are 2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar 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. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms.
DOI: 10.17188/1293378
title: Materials Data on V3O5F by Materials Project

description: V3O5F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight VO5F octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–O bond distances ranging from 1.98–2.05 Å. In the second V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO6 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.77–2.02 Å. The V–F bond length is 2.23 Å. In the third V+3.67+ site, V+3.67+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO6 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.85 Å) and three longer (1.92 Å) V–O bond length. Both V–F bond lengths are 2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.67+ atoms.
DOI: 10.17188/1293380
title: Materials Data on Co3O5F (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: 10.17188/1293381
title: Materials Data on Li12Ni11O28 (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: 10.17188/1293382
title: Materials Data on CoP4O11 (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: 10.17188/1293383
title: Materials Data on Ni3OF5 by Materials Project

description: Ni3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Ni–O bond length is 1.95 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Ni–O bond length is 1.95 Å. There are four shorter (2.03 Å) and one longer (2.04 Å) Ni–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Ni+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms.
DOI: 10.17188/1293384
title: Materials Data on LiFeO2 (SG:59) 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: 10.17188/1293385
title: Materials Data on Li2CoSiO4 (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: 10.17188/1293386
title: Materials Data on LiVPO5 (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: 10.17188/1293387
title: Materials Data on Mn3O5F by Materials Project

description: Mn3O5F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. The Mn–F bond length is 2.06 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.88–1.95 Å. The Mn–F bond length is 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. F1- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms.
DOI: 10.17188/1293388
title: Materials Data on Li2CoSiO4 (SG:33) 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: 10.17188/1293390
title: Materials Data on CrH10S2(NO2)4 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1293391
title: Materials Data on Li4Ti3Mn2Co3O16 (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: 10.17188/1293392
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: 10.17188/1293393
title: Materials Data on Li2CoSiO4 (SG:62) 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: 10.17188/1293394
title: Materials Data on LiCo5O8 (SG:212) 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: 10.17188/1293395
title: Materials Data on Li4CoO4 (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: 10.17188/1293396
title: Materials Data on Li4CoO4 (SG:58) 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: 10.17188/1293397
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 distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.87 Å) Co–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar 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.
DOI: 10.17188/1293398
title: Materials Data on LiCo2CuO6 (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: 10.17188/1293399
title: Materials Data on Co2OF3 by Materials Project

description: Co2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Co–O bond length is 1.78 Å. There are a spread of Co–F bond distances ranging from 2.01–2.08 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoOF5 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Co–O bond lengths are 1.98 Å. There are two shorter (2.09 Å) and two longer (2.17 Å) Co–F bond lengths. In the third Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoOF5 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Co–O bond lengths are 2.01 Å. There are two shorter (2.08 Å) and two longer (2.10 Å) Co–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms.
DOI: 10.17188/1293400
title: Materials Data on Mn3O5F by Materials Project

description: Mn3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight MnO5F octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO6 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.88 Å) and four longer (1.95 Å) Mn–O bond length. The Mn–F bond length is 2.07 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight MnO6 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. Both Mn–F bond lengths are 2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms.
DOI: 10.17188/1293401
title: Materials Data on LiVGeO5 by Materials Project

description: LiVGeO5 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent GeO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.05 Å) and two longer (2.59 Å) Li–O bond lengths. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent GeO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.63 Å) and four longer (1.91 Å) V–O bond length. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LiO6 octahedra and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. All Ge–O bond lengths are 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one V5+ atom.
DOI: 10.17188/1293402
title: Materials Data on LiCo2(BO3)2 by Materials Project

description: LiCo2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO5 trigonal bipyramids and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.83–2.17 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.96–2.38 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co+2.50+, and one B3+ atom.