cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293097
title: Materials Data on FeOF by Materials Project

description: FeOF is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.08 Å) and one longer (2.24 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are two shorter (2.13 Å) and one longer (2.24 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is one shorter (1.94 Å) and two longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.06–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.
DOI: 10.17188/1293098
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: 10.17188/1293099
title: Materials Data on Li2MnF5 (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: 10.17188/1293100
title: Materials Data on Li4FeOF5 (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: 10.17188/1293101
title: Materials Data on Fe2O3F (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: 10.17188/1293102
title: Materials Data on Fe4O3F5 by Materials Project

description: Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. Both Fe–O bond lengths are 1.91 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.27 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are one shorter (2.03 Å) and one longer (2.07 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.13–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is one shorter (1.90 Å) and one longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.10 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. There are two shorter (2.11 Å) and one longer (2.41 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.
DOI: 10.17188/1293103
title: Materials Data on LiMnF3 by Materials Project

description: LiMnF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent MnF5 square pyramids, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one MnF5 square pyramid. There are a spread of Li–F bond distances ranging from 1.86–2.00 Å. Mn2+ is bonded to five F1- atoms to form MnF5 square pyramids that share corners with two equivalent MnF5 square pyramids, corners with four equivalent LiF4 tetrahedra, an edgeedge with one MnF5 square pyramid, and an edgeedge with one LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.05–2.16 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Mn2+ atom. 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 trigonal non-coplanar geometry to one Li1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1293104
title: Materials Data on LiMnF3 (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: 10.17188/1293105
title: Materials Data on LiMnF4 (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: 10.17188/1293106
title: Materials Data on Mn2OF3 by Materials Project

description: Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Mn–O bond length is 2.01 Å. There are one shorter (2.14 Å) and four longer (2.16 Å) Mn–F bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.17 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.10–2.19 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. Both Mn–O bond lengths are 1.97 Å. There are two shorter (2.07 Å) and two longer (2.16 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms.
DOI: 10.17188/1293107
title: Materials Data on Mn2O3F by Materials Project

description: Mn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is three shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. There are one shorter (2.10 Å) and one longer (2.11 Å) Mn–F bond lengths. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. Both Mn–F bond lengths are 2.05 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. The Mn–F bond length is 2.06 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.91 Å) and four longer (1.94 Å) Mn–O bond length. The Mn–F bond length is 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.
DOI: 10.17188/1293108
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: 10.17188/1293109
title: Materials Data on Fe4O5F3 (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: 10.17188/1293110
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: 10.17188/1293111
title: Materials Data on Li2MnF4 (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: 10.17188/1293112
title: Materials Data on Fe2OF3 by Materials Project

description: Fe2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Fe–O bond length is 2.01 Å. All Fe–F bond lengths are 2.13 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. Both Fe–O bond lengths are 1.91 Å. There are two shorter (2.03 Å) and two longer (2.17 Å) Fe–F bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. Both Fe–O bond lengths are 1.94 Å. There are two shorter (2.03 Å) and two longer (2.10 Å) Fe–F bond lengths. O2- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms.
DOI: 10.17188/1293113
title: Materials Data on Li3MnF5 (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: 10.17188/1293114
title: Materials Data on LiMnF4 (SG:144) 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: 10.17188/1293115
title: Materials Data on FeOF (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: 10.17188/1293116
title: Materials Data on Fe2O3F by Materials Project

description: Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO5F octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.92 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.06 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO5F octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.93 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.09 Å. In the third Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is four shorter (1.95 Å) and one longer (2.00 Å) Fe–O bond length. The Fe–F bond length is 2.25 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted T-shaped geometry to three Fe atoms.
DOI: 10.17188/1293117
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: 10.17188/1293118
title: Materials Data on LiMnF3 (SG:86) 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: 10.17188/1293119
title: Materials Data on Fe4OF7 by Materials Project

description: Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc 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 one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. The Fe–O bond length is 2.00 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.20 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.21 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.13 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Fe–F bond distances ranging from 2.04–2.13 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.25+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms.
DOI: 10.17188/1293120
title: Materials Data on Fe4O5F3 by Materials Project

description: Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. All Fe–O bond lengths are 1.93 Å. There are one shorter (2.07 Å) and two longer (2.12 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. Both Fe–F bond lengths are 2.12 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There is two shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. Both Fe–F bond lengths are 2.06 Å. In the fourth Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is two shorter (1.94 Å) and two longer (1.98 Å) Fe–O bond length. Both Fe–F bond lengths are 2.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.