cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305691
title: Materials Data on V3SnO8 by Materials Project

description: V3SnO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the third V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.38 Å. Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two VO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Sn–O bond distances ranging from 1.99–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two V+4.67+ and two equivalent Sn2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.67+ and one Sn2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one Sn2+ atom. In the seventh O2- site, O2- is bonded to three V+4.67+ and one Sn2+ atom to form distorted corner-sharing OV3Sn trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V+4.67+ and one Sn2+ atom.
DOI: 10.17188/1305692
title: Materials Data on Li3MnFe2(BO3)3 (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: 10.17188/1305693
title: Materials Data on LiFe(SiO3)2 (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: 10.17188/1305694
title: Materials Data on V2OF5 (SG:152) 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: 10.17188/1305695
title: Materials Data on LiMnF4 (SG:60) 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: 10.17188/1305696
title: Materials Data on Fe6O5F7 (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: 10.17188/1305697
title: Materials Data on V6O5F19 (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: 10.17188/1305698
title: Materials Data on Li4Mn3Fe(BO3)4 (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: 10.17188/1305699
title: Materials Data on Li7Mn8(BO3)8 (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: 10.17188/1305700
title: Materials Data on Li3Co3NiO8 (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: 10.17188/1305701
title: Materials Data on Fe6O5F7 (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: 10.17188/1305702
title: Materials Data on LiMnF3 by Materials Project

description: LiMnF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma 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 two equivalent MnF6 pentagonal pyramids, an edgeedge with one LiF6 octahedra, and edges with two equivalent MnF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Li–F bond distances ranging from 1.97–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.70 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with four equivalent LiF6 octahedra and edges with four equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 65–77°. There are a spread of Mn–F bond distances ranging from 2.09–2.32 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of corner and edge-sharing FLi2Mn2 tetrahedra. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three Mn2+ atoms.
DOI: 10.17188/1305704
title: Materials Data on V3OF11 (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: 10.17188/1305705
title: Materials Data on HfSO by Materials Project

description: HfSO crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hf4+ is bonded in a 3-coordinate geometry to four equivalent S2- and three equivalent O2- atoms. There are one shorter (2.57 Å) and three longer (2.72 Å) Hf–S bond lengths. All Hf–O bond lengths are 2.08 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Hf4+ and seven equivalent O2- atoms. There are a spread of S–O bond distances ranging from 2.95–3.20 Å. O2- is bonded in a trigonal planar geometry to three equivalent Hf4+ and seven equivalent S2- atoms.
DOI: 10.17188/1305709
title: Materials Data on Li4Mn3F10 by Materials Project

description: Li4Mn3F10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share a cornercorner with one LiF4 tetrahedra, corners with two equivalent MnF4 tetrahedra, corners with three equivalent MnF5 trigonal bipyramids, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.93–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF5 trigonal bipyramids and corners with six equivalent MnF5 trigonal bipyramids. There is two shorter (1.88 Å) and two longer (1.95 Å) Li–F bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share a cornercorner with one MnF4 tetrahedra, corners with three equivalent LiF4 tetrahedra, corners with two equivalent MnF5 trigonal bipyramids, and corners with three equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.06–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to four F1- atoms to form MnF4 tetrahedra that share corners with two equivalent MnF5 trigonal bipyramids and corners with four equivalent LiF5 trigonal bipyramids. There are two shorter (2.00 Å) and two longer (2.03 Å) Mn–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted corner-sharing FLi3Mn tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn2+ atoms.
DOI: 10.17188/1305710
title: Materials Data on LiFe2F5 (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: 10.17188/1305711
title: Materials Data on Fe2OF3 (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: 10.17188/1305712
title: Materials Data on Fe6O5F7 (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: 10.17188/1305713
title: Materials Data on Co2OF3 (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: 10.17188/1305714
title: Materials Data on Fe5O3F7 (SG:7) 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: 10.17188/1305715
title: Materials Data on Li2FePHO5 (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: 10.17188/1305716
title: Materials Data on LiMnP2(HO4)2 (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: 10.17188/1305717
title: Materials Data on Fe4OF7 (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: 10.17188/1305718
title: Materials Data on LiFeF5 (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: 10.17188/1305719
title: Materials Data on Na2Ni2O5 (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: 10.17188/1305720
title: Materials Data on V4O5F7 (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: 10.17188/1305721
title: Materials Data on LiMn2F5 by Materials Project

description: LiMn2F5 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 to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent MnF6 pentagonal pyramids, an edgeedge with one MnF6 octahedra, an edgeedge with one MnF6 pentagonal pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.89–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.99 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mn–F bond distances ranging from 2.09–2.41 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with six MnF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Mn–F bond distances ranging from 2.08–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–F bond distances ranging from 2.05–2.26 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with three equivalent MnF6 octahedra, corners with three equivalent MnF6 pentagonal pyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–F bond distances ranging from 2.09–2.41 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn2+ atoms. In the fourth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted corner-sharing FLiMn3 trigonal pyramids. 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 4-coordinate geometry to two 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 to one Li1+ and three Mn2+ atoms to form distorted corner-sharing FLiMn3 trigonal pyramids. In the ninth F1- site, F1- is bonded in a water-like geometry to two Mn2+ atoms. In the tenth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Mn2+ atoms.
DOI: 10.17188/1305722
title: Materials Data on CrO3 (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: 10.17188/1305723
title: Materials Data on MgFeO3 (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: 10.17188/1305724
title: Materials Data on Li2Cr2O7 (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: 10.17188/1305725
title: Materials Data on Mn3OF5 (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: 10.17188/1305726
title: Materials Data on Cr4OF11 (SG:3) 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: 10.17188/1305728
title: Materials Data on Na2FeO3 (SG:64) 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: 10.17188/1305730
title: Materials Data on Fe4OF7 (SG:7) 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: 10.17188/1305731
title: Materials Data on Na2FeO3 (SG:36) 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: 10.17188/1305732
title: Materials Data on Fe4OF7 (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: 10.17188/1305734
title: Materials Data on Mn3(OF2)2 by Materials Project

description: Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. Both Mn–O bond lengths are 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.22 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four equivalent F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. Both Mn–O bond lengths are 1.92 Å. All Mn–F bond lengths are 2.08 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Mn+2.67+ atoms.
DOI: 10.17188/1305735
title: Materials Data on LiMn2(PO4)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