cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1303334
title: Materials Data on Li2Mn3CrO8 by Materials Project

description: Li2CrMn3O8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. 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 six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr3+, and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cr3+, and two Mn+3.67+ atoms to form distorted corner-sharing OLiMn2Cr tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Mn+3.67+ atoms.
DOI: 10.17188/1303335
title: Materials Data on Li4Fe3Ni2Sn3O16 (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: 10.17188/1303336
title: Materials Data on Li16V3Ga13O32 (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: 10.17188/1303337
title: Materials Data on Na9Li7V16O48 (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: 10.17188/1303338
title: Materials Data on Li4Cr3Sn3(TeO8)2 (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: 10.17188/1303339
title: Materials Data on V3Fe2Ni(PO4)6 by Materials Project

description: V3Fe2Ni(PO4)6 crystallizes in the trigonal R3 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 six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.99 Å) V–O bond length. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There is three shorter (1.91 Å) and three longer (2.02 Å) V–O bond length. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.04 Å) V–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one NiO6 octahedra. There are three shorter (2.13 Å) and three longer (2.22 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.21 Å) Fe–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.98 Å) and three longer (2.10 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom.
DOI: 10.17188/1303340
title: Materials Data on Li4Fe3Ni3(SnO8)2 (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: 10.17188/1303341
title: Materials Data on Li3Fe2F9 (SG:190) 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: 10.17188/1303344
title: Materials Data on Li4Cr3Ni3(SnO8)2 (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: 10.17188/1303345
title: Materials Data on Li4Nb3Co3(TeO8)2 (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: 10.17188/1303346
title: Materials Data on Li4Cr3Ni2Sn3O16 (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: 10.17188/1303447
title: Materials Data on Na5Ni2P2(CO7)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: 10.17188/1303448
title: Materials Data on Li3Mn2CrO6 (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: 10.17188/1303449
title: Materials Data on Li4Cr2Fe3Co3O16 (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: 10.17188/1303451
title: Materials Data on Li4Ti3Nb2V3O16 (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: 10.17188/1303452
title: Materials Data on Li4Fe2Co3Ni3O16 (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: 10.17188/1303453
title: Materials Data on Li4Cr2Co3Sn3O16 (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: 10.17188/1303454
title: Materials Data on Li4Cr3Cu3(WO8)2 (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: 10.17188/1303456
title: Materials Data on Ti3VSb2(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: 10.17188/1303457
title: Materials Data on LiCrPO4 (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: 10.17188/1303459
title: Materials Data on Li4V3Co3(SnO8)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: 10.17188/1303461
title: Materials Data on Li4Fe2Co3Sn3O16 (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: 10.17188/1303462
title: Materials Data on Na7Li3V10O30 (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: 10.17188/1303463
title: Materials Data on Li2Ni3SbO8 (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: 10.17188/1303464
title: Materials Data on Li4V3CrO8 (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: 10.17188/1303466
title: Materials Data on Li2MnFe3O8 (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: 10.17188/1303467
title: Materials Data on Li5V6(CuO4)6 (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: 10.17188/1303468
title: Materials Data on Sr2CoCO3F5 by Materials Project

description: Sr2CoCO3F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.72 Å. There are a spread of Sr–F bond distances ranging from 2.46–2.57 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.67 Å) and one longer (2.77 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.47–2.72 Å. Co3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 1.90–2.07 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Co3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Co3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Co3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Co3+ atom.
DOI: 10.17188/1303473
title: Materials Data on Li2Fe3TeO8 by Materials Project

description: Li2Fe3TeO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are one shorter (1.99 Å) and three longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent FeO6 octahedra, corners with three equivalent TeO6 octahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is one shorter (1.83 Å) and three longer (2.01 Å) Li–O bond length. Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Te–O bond lengths are 2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe+2.67+, and one Te6+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Fe+2.67+, and one Te6+ atom to form distorted OLiFe2Te trigonal pyramids that share corners with two equivalent OLiFe3 tetrahedra, corners with three OLiFe2Te trigonal pyramids, and edges with three OLiFe2Te trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.67+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent OLiFe3 tetrahedra, corners with three equivalent OLiFe2Te trigonal pyramids, and edges with three equivalent OLiFe2Te trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.67+ atoms to form corner-sharing OLiFe3 tetrahedra.
DOI: 10.17188/1303474
title: Materials Data on Na2NiPCO7 (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: 10.17188/1303475
title: Materials Data on Li2Mn3NbO8 (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: 10.17188/1303476
title: Materials Data on Li2U(WO5)2 (SG:18) 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: 10.17188/1303478
title: Materials Data on LiFe(Si2O5)3 by Materials Project

description: LiFe(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.94 Å) and four longer (1.98 Å) Fe–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom.