cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293252
title: Materials Data on Li4Co3Ni2Sb3O16 (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: 10.17188/1293253
title: Materials Data on Li4V2Co3Cu3O16 (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: 10.17188/1293254
title: Materials Data on Li2Co2(CO3)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: 10.17188/1293255
title: Materials Data on Mn(Bi5O8)5 (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: 10.17188/1293256
title: Materials Data on Fe4O7F (SG:4) 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: 10.17188/1293257
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: 10.17188/1293258
title: Materials Data on Li4Fe3Co2Cu3O16 (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: 10.17188/1293259
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: 10.17188/1293260
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: 10.17188/1293261
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: 10.17188/1293262
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: 10.17188/1293264
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: 10.17188/1293265
title: Materials Data on Mn2VNi3(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: 10.17188/1293266
title: Materials Data on FeOF (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: 10.17188/1293267
title: Materials Data on Mn6O7F5 (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: 10.17188/1293269
title: Materials Data on Li2VO2F (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: 10.17188/1293273
title: Materials Data on FeOF (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: 10.17188/1293274
title: Materials Data on FeOF (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: 10.17188/1293275
title: Materials Data on LiCrCo3O8 (SG:166) 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: 10.17188/1293277
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: 10.17188/1293278
title: Materials Data on Li3Cr3CoO8 by Materials Project

description: Li3Cr3CoO8 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 to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are two shorter (2.17 Å) and four longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.14–2.16 Å. There are two inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CoO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Cr–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Co–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.67+ atoms to form OLi2Cr3 square pyramids that share corners with nine OLi2Cr2Co square pyramids, edges with four equivalent OLi3Cr2Co octahedra, and edges with four equivalent OLi2Cr2Co square pyramids. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cr+3.67+, and one Co2+ atom to form OLi3Cr2Co octahedra that share corners with six equivalent OLi3Cr2Co octahedra and edges with twelve OLi2Cr2Co square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with nine OLi2Cr2Co square pyramids, edges with four equivalent OLi3Cr2Co octahedra, and edges with four OLi2Cr2Co square pyramids.
DOI: 10.17188/1293279
title: Materials Data on Li2CrCo3O8 (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: 10.17188/1293280
title: Materials Data on Li2Mn3SbO8 by Materials Project

description: Li2Mn3SbO8 is Hausmannite-derived structured and crystallizes in the trigonal P31c 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 SbO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are three shorter (2.01 Å) and one longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There is one shorter (1.86 Å) and three longer (2.03 Å) Li–O bond length. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO6 octahedra, corners with six LiO4 tetrahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are three shorter (2.02 Å) and three longer (2.05 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 Mn+3.67+, and one Sb3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Sb3+ atom to form distorted OLiMn2Sb trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with two equivalent OLiMn2Sb trigonal pyramids, an edgeedge with one OLiMn3 tetrahedra, and edges with two equivalent OLiMn2Sb trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.67+ atoms to form OLiMn3 tetrahedra that share corners with three equivalent OLiMn3 tetrahedra, corners with three equivalent OLiMn2Sb trigonal pyramids, and edges with three equivalent OLiMn2Sb trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.67+ atoms to form OLiMn3 tetrahedra that share corners with three equivalent OLiMn3 tetrahedra and corners with six equivalent OLiMn2Sb trigonal pyramids.
DOI: 10.17188/1293281
title: Materials Data on Li2Mn3F8 (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: 10.17188/1293282
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: 10.17188/1293283
title: Materials Data on Li2CoO3 (SG:136) 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: 10.17188/1293285
title: Materials Data on LiMnF3 by Materials Project

description: LiMnF3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent MnF6 octahedra and edges with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There is two shorter (1.86 Å) and two longer (1.88 Å) Li–F bond length. Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent LiF4 tetrahedra, and edges with five equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mn–F bond distances ranging from 2.02–2.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to four equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn2+ atom.
DOI: 10.17188/1293288
title: Materials Data on LiMn2(BO3)2 by Materials Project

description: LiMn2(BO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.28 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.30 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 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.42 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.
DOI: 10.17188/1293289
title: Materials Data on MnAlP2(HO)15 (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: 10.17188/1293290
title: Materials Data on MnOF (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: 10.17188/1293293
title: Materials Data on LiMnF4 by Materials Project

description: LiMnF4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with six equivalent MnF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Li–F bond distances ranging from 2.05–2.25 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Mn–F bond distances ranging from 1.86–2.18 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom.
DOI: 10.17188/1293294
title: Materials Data on NiMoP by Materials Project

description: NiMoP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mo2+ is bonded to five P3- atoms to form distorted MoP5 square pyramids that share corners with ten equivalent MoP5 square pyramids, corners with six equivalent NiP4 tetrahedra, edges with six equivalent MoP5 square pyramids, and edges with six equivalent NiP4 tetrahedra. There are one shorter (2.42 Å) and four longer (2.57 Å) Mo–P bond lengths. Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six equivalent MoP5 square pyramids, corners with ten equivalent NiP4 tetrahedra, edges with six equivalent MoP5 square pyramids, and edges with two equivalent NiP4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.38 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Mo2+ and six equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a distorted trigonal planar geometry to six equivalent Mo2+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1293295
title: Materials Data on LiVO3 by Materials Project

description: LiVO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four VO6 octahedra and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.57 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of V–O bond distances ranging from 1.84–1.97 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of V–O bond distances ranging from 1.81–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms.