cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1294793
title: Materials Data on LiFeSiO4 by Materials Project

description: LiFeSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.91 Å) Fe–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 FeO4 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 Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1294794
title: Materials Data on Li3MnO2F (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: 10.17188/1294795
title: Materials Data on Li3MnF5 (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: 10.17188/1294796
title: Materials Data on LiMn2OF3 (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: 10.17188/1294797
title: Materials Data on Li3Mn3OF7 (SG:160) 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: 10.17188/1294798
title: Materials Data on V2O2F3 by Materials Project

description: V2O2F3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V+3.50+ is bonded to three equivalent O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is two shorter (1.90 Å) and one longer (2.07 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.93–2.05 Å. O2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.50+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two equivalent V+3.50+ atoms.
DOI: 10.17188/1294799
title: Materials Data on LiMnF5 by Materials Project

description: LiMnF5 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.67 Å. Mn4+ is bonded to six F1- atoms to form distorted corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–F bond distances ranging from 1.80–2.08 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom.
DOI: 10.17188/1294800
title: Materials Data on LiFeSiO4 by Materials Project

description: LiFeSiO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.91 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1294801
title: Materials Data on V2OF4 (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: 10.17188/1294802
title: Materials Data on V2OF5 by Materials Project

description: V2OF5 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. The V–O bond length is 2.00 Å. There are a spread of V–F bond distances ranging from 1.97–2.00 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+3.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms.
DOI: 10.17188/1294803
title: Materials Data on LiFeF3 (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: 10.17188/1294804
title: Materials Data on CrOF (SG:11) 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: 10.17188/1294805
title: Materials Data on LiVF4 (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: 10.17188/1294806
title: Materials Data on LiMnF4 (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: 10.17188/1294807
title: Materials Data on LiNiF3 (SG:148) 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: 10.17188/1294808
title: Materials Data on Na5(WO3)13 (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: 10.17188/1294809
title: Materials Data on W(OF)2 (SG:63) 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: 10.17188/1294810
title: Materials Data on LiCoCuO4 by Materials Project

description: LiCoCuO4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.09 Å) and two longer (2.38 Å) Li–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There is two shorter (1.90 Å) and four longer (1.92 Å) Co–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There is four shorter (1.89 Å) and two longer (2.08 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Co4+, and one Cu3+ atom to form a mixture of edge and corner-sharing OLi2Co2Cu square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co4+, and two equivalent Cu3+ atoms.
DOI: 10.17188/1294811
title: Materials Data on V2OF5 by Materials Project

description: V2OF5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.96 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the third V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.97 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the eighth F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms.
DOI: 10.17188/1294812
title: Materials Data on Li2Mn3OF6 (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: 10.17188/1294813
title: Materials Data on Ba8Mn8O23 (SG:38) 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: 10.17188/1294815
title: Materials Data on Co2O3F (SG:63) 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: 10.17188/1294816
title: Materials Data on KCoO2 (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: 10.17188/1294817
title: Materials Data on LiFeF3 (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: 10.17188/1294818
title: Materials Data on Li2Mn4OF8 by Materials Project

description: Li2Mn4OF8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–F bond distances ranging from 1.85–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with three equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–F bond distances ranging from 1.92–1.96 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.10 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.61 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.49 Å. In the third Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with two equivalent LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and an edgeedge with one MnOF5 octahedra. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.37 Å. O2- is bonded in a distorted tetrahedral geometry to four Mn2+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms.
DOI: 10.17188/1294822
title: Materials Data on V2O2F3 by Materials Project

description: V2O2F3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of V–O bond distances ranging from 1.92–2.08 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. In the second V+3.50+ site, V+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of V–O bond distances ranging from 1.77–2.07 Å. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms.
DOI: 10.17188/1294823
title: Materials Data on Li4CuNi3O8 (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: 10.17188/1294824
title: Materials Data on Li6Mn11(OF12)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: 10.17188/1294826
title: Materials Data on Li2Mn4OF8 (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: 10.17188/1294828
title: Materials Data on Li6Mn(FeO3)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