cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296056
title: Materials Data on LiVOF2 (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: 10.17188/1296057
title: Materials Data on Li3VOF5 (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: 10.17188/1296058
title: Materials Data on TiCr7O12 (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: 10.17188/1296059
title: Materials Data on LiV2O3F (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: 10.17188/1296060
title: Materials Data on Li4Mn3Cr3(CuO8)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: 10.17188/1296061
title: Materials Data on LiMnF3 by Materials Project

description: LiMnF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of Li–F bond distances ranging from 1.88–2.07 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra, corners with four equivalent LiF4 trigonal pyramids, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Mn–F bond distances ranging from 2.12–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1296063
title: Materials Data on LiCoPO4 (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: 10.17188/1296064
title: Materials Data on Li4Mn5Co(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: 10.17188/1296065
title: Materials Data on LiFe3OF5 (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: 10.17188/1296066
title: Materials Data on ErH3(SO4)3 by Materials Project

description: ErH3(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.63 Å. There are three 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one S6+ atom.
DOI: 10.17188/1296067
title: Materials Data on KTi6O12 by Materials Project

description: KTi6O12 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.33 Å) K–O bond lengths. There are two inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Ti+3.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Ti+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms.
DOI: 10.17188/1296069
title: Materials Data on Li2AgF5 by Materials Project

description: Li2AgF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.36 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six F1- atoms to form distorted corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ag–F bond distances ranging from 1.97–2.64 Å. In the second Ag3+ site, Ag3+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ag–F bond distances ranging from 1.96–2.47 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom.
DOI: 10.17188/1296070
title: Materials Data on MnH6SO6 by Materials Project

description: MnH6SO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MnH6SO6 sheet oriented in the (1, 0, 0) direction. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.34 Å. There are six 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 1.00 Å. In the third 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 fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one S4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.
DOI: 10.17188/1296072
title: Materials Data on Li9V3P8O29 (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: 10.17188/1296073
title: Materials Data on LiV24O58 (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: 10.17188/1296074
title: Materials Data on Ti4(Fe2O5)3 (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: 10.17188/1296076
title: Materials Data on Ba2Sb2O5 by Materials Project

description: Ba2Sb2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share edges with four equivalent BaO6 octahedra and edges with two equivalent BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share edges with two equivalent BaO6 octahedra and edges with four equivalent BaO7 pentagonal bipyramids. There are four shorter (2.71 Å) and two longer (2.79 Å) Ba–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.05 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.05 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing OBa3Sb tetrahedra. In the third O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing OBa3Sb tetrahedra.
DOI: 10.17188/1296077
title: Materials Data on Li3Ti2(NiO4)2 (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: 10.17188/1296078
title: Materials Data on Li4CrFe3O8 (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: 10.17188/1296079
title: Materials Data on LiVOF3 by Materials Project

description: LiVOF3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.15 Å. There are a spread of Li–F bond distances ranging from 1.93–2.70 Å. V4+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.89–2.01 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one V4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent V4+ atoms.
DOI: 10.17188/1296080
title: Materials Data on Li3VF6 by Materials Project

description: Li3VF6 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 F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Li–F bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with six equivalent LiF6 octahedra and faces with two equivalent VF6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve equivalent LiF6 octahedra and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (1.98 Å) and four longer (2.02 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.
DOI: 10.17188/1296081
title: Materials Data on BaSi2 by Materials Project

description: BaSi2 is hexagonal omega structure structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Ba–Si bond lengths are 3.32 Å. Si is bonded in a 6-coordinate geometry to three equivalent Ba and three equivalent Si atoms. All Si–Si bond lengths are 2.46 Å.
DOI: 10.17188/1296082
title: Materials Data on V2OF7 by Materials Project

description: V2OF7 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one V2OF7 ribbon oriented in the (0, 1, 1) direction. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a distorted octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 2.30 Å. There are a spread of V–F bond distances ranging from 1.77–2.43 Å. In the second V+4.50+ site, V+4.50+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of V–F bond distances ranging from 1.04–2.51 Å. O2- is bonded in a 1-coordinate geometry to one V+4.50+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two V+4.50+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one V+4.50+ atom. In the fourth F1- site, F1- is bonded in an L-shaped geometry to two V+4.50+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two V+4.50+ atoms.
DOI: 10.17188/1296084
title: Materials Data on Li4Cr3FeO8 (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: 10.17188/1296085
title: Materials Data on Li5V3P8O29 (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: 10.17188/1296087
title: Materials Data on Li4Fe2O5 (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: 10.17188/1296088
title: Materials Data on Li4Ni3(OF3)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: 10.17188/1296089
title: Materials Data on V3(O2F)2 by Materials Project

description: V3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 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 F1- atoms to form a mixture of distorted face, edge, and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is two shorter (1.86 Å) and two longer (1.91 Å) V–O bond length. There are one shorter (2.11 Å) and one longer (2.23 Å) V–F bond lengths. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of face and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. Both V–F bond lengths are 2.20 Å. In the third 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 30–53°. There are a spread of V–O bond distances ranging from 1.95–2.06 Å. There are one shorter (2.05 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+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms.