cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293884
title: Materials Data on LiMn2F6 by Materials Project

description: LiMn2F6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with twelve MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 2.02–2.45 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–F bond distances ranging from 2.06–2.20 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are four shorter (1.90 Å) and two longer (2.13 Å) Mn–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms.
DOI: 10.17188/1293885
title: Materials Data on LiMn2OF3 by Materials Project

description: LiMn2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with twelve MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. The Li–O bond length is 2.01 Å. There are two shorter (2.05 Å) and one longer (2.08 Å) Li–F bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six equivalent LiOF3 tetrahedra and edges with six MnO2F4 octahedra. Both Mn–O bond lengths are 2.04 Å. There are two shorter (2.31 Å) and two longer (2.34 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six equivalent LiOF3 tetrahedra and edges with six MnO2F4 octahedra. The Mn–O bond length is 2.04 Å. There are three shorter (2.20 Å) and two longer (2.25 Å) Mn–F bond lengths. O2- is bonded to one Li1+ and three Mn2+ atoms to form corner-sharing OLiMn3 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms.
DOI: 10.17188/1293886
title: Materials Data on Li6Mn(OF2)2 (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: 10.17188/1293887
title: Materials Data on Fe8O9 by Materials Project

description: Fe8O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Fe–O bond distances ranging from 2.15–2.23 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Fe–O bond distances ranging from 2.13–2.25 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Fe–O bond distances ranging from 2.06–2.11 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Fe–O bond distances ranging from 2.12–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two equivalent OFe6 octahedra, corners with seven OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–9°. In the third O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share a cornercorner with one OFe6 octahedra, corners with five OFe5 square pyramids, edges with four OFe6 octahedra, and edges with eight OFe5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with three OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–10°. In the fifth O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share corners with two equivalent OFe6 octahedra, corners with four OFe5 square pyramids, edges with four equivalent OFe6 octahedra, and edges with eight OFe5 square pyramids. The corner-sharing octahedral tilt angles are 8°.
DOI: 10.17188/1293888
title: Materials Data on Li5Mn3(FeO5)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: 10.17188/1293889
title: Materials Data on Ti3Cu2P6WO24 (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: 10.17188/1293890
title: Materials Data on Mn(PO3)3 by Materials Project

description: Mn(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Mn3+ and one P5+ atom.
DOI: 10.17188/1293891
title: Materials Data on Mn(PO3)4 (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: 10.17188/1293895
title: Materials Data on K(CoO2)2 (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: 10.17188/1293896
title: Materials Data on Li2Mn3F8 by Materials Project

description: Li2Mn3F8 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 six F1- atoms to form distorted LiF6 octahedra that share corners with six equivalent MnF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.33 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is one shorter (1.95 Å) and three longer (2.04 Å) Li–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with four equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. There are four 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 distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three equivalent Mn2+ atoms.
DOI: 10.17188/1293897
title: Materials Data on Li2Mn2F7 (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: 10.17188/1293898
title: Materials Data on Mn3O2F5 (SG:71) 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: 10.17188/1293899
title: Materials Data on KMnP3HO10 (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: 10.17188/1293900
title: Materials Data on Li2Mn2OF4 (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: 10.17188/1293901
title: Materials Data on Li5MnHO4 (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: 10.17188/1293902
title: Materials Data on Li2Mn2FeO6 (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: 10.17188/1293903
title: Materials Data on LiTa3O8 by Materials Project

description: LiTa3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.13–2.44 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Ta–O bond distances ranging from 1.88–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.
DOI: 10.17188/1293904
title: Materials Data on Li3Mn2(PO4)3 (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: 10.17188/1293905
title: Materials Data on Li3MnF6 (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: 10.17188/1293906
title: Materials Data on Li5Mn3F14 (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: 10.17188/1293907
title: Materials Data on Li2Mn2F7 (SG:19) 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: 10.17188/1293908
title: Materials Data on LiV3O8 (SG:164) 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: 10.17188/1293910
title: Materials Data on Li4(NiO2)5 (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: 10.17188/1293911
title: Materials Data on Li11Ni13O24 (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: 10.17188/1293912
title: Materials Data on Na5NiHO4 (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: 10.17188/1293913
title: Materials Data on Li17Fe6(Si2O7)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: 10.17188/1293914
title: Materials Data on Na5MnHO4 (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: 10.17188/1293915
title: Materials Data on Li5FeHO4 (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: 10.17188/1293916
title: Materials Data on LiV3P2(HO3)4 (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: 10.17188/1293917
title: Materials Data on Mn(Ni9O10)2 (SG:139) 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: 10.17188/1293918
title: Materials Data on Co2H21I7(N2O)3 (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: 10.17188/1293919
title: Materials Data on Fe3(OF2)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: 10.17188/1293920
title: Materials Data on Li6Mn17O40 (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: 10.17188/1293921
title: Materials Data on Li5MnO3F (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