cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305130
title: Materials Data on Mn3(O2F)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: 10.17188/1305142
title: Materials Data on V3(O2F)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: 10.17188/1305143
title: Materials Data on MnOF (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: 10.17188/1305144
title: Materials Data on Li5Mn8(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: 10.17188/1305145
title: Materials Data on Li2Cr(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: 10.17188/1305146
title: Materials Data on Fe10O11F9 (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: 10.17188/1305147
title: Materials Data on Mn3(O2F)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: 10.17188/1305148
title: Materials Data on Y2O3 by Materials Project

description: Y2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.56 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.63 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Y–O bond distances ranging from 2.21–2.37 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Y–O bond distances ranging from 2.23–2.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share a cornercorner with one OY5 square pyramid, corners with five OY4 tetrahedra, corners with three equivalent OY4 trigonal pyramids, edges with two equivalent OY5 square pyramids, and edges with two equivalent OY4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the third O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 square pyramids that share corners with two equivalent OY5 square pyramids, corners with five OY4 tetrahedra, corners with three equivalent OY4 trigonal pyramids, edges with three OY5 square pyramids, and edges with three OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with five OY5 square pyramids, corners with five OY4 tetrahedra, corners with two equivalent OY4 trigonal pyramids, and edges with three equivalent OY5 square pyramids. In the fifth O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 square pyramids that share corners with two equivalent OY5 square pyramids, corners with three equivalent OY4 tetrahedra, corners with two equivalent OY4 trigonal pyramids, edges with five OY5 square pyramids, and edges with three equivalent OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with seven OY5 square pyramids, corners with five OY4 tetrahedra, corners with two equivalent OY4 trigonal pyramids, an edgeedge with one OY5 square pyramid, and edges with two equivalent OY4 tetrahedra.
DOI: 10.17188/1305149
title: Materials Data on Ti3Cu2Ni(PO4)6 by Materials Project

description: Ti3NiCu2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.00 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.05 Å) Ti–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.07 Å) Ni–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.25 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.25 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1305150
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.52 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–F bond distances ranging from 2.02–2.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to four Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to four Li1+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids. In the sixth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids.
DOI: 10.17188/1305151
title: Materials Data on Li32Ti3Cr13O48 (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: 10.17188/1305152
title: Materials Data on Li32Ti3Cr13O48 (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: 10.17188/1305153
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Li–F bond distances ranging from 1.88–1.99 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with two equivalent FeF6 octahedra. There is two shorter (1.87 Å) and four longer (2.04 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.87–2.06 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe3+ atoms.
DOI: 10.17188/1305154
title: Materials Data on Fe10O19F (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: 10.17188/1305155
title: Materials Data on LiV6O7F5 (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: 10.17188/1305156
title: Materials Data on Li3VF6 by Materials Project

description: Li3VF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 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 1.95–2.28 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All V–F bond lengths are 1.97 Å. In the second V3+ site, V3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All V–F bond lengths are 1.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to three equivalent Li1+ and one V3+ atom.
DOI: 10.17188/1305157
title: Materials Data on Li2VF6 by Materials Project

description: Li2VF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of V–F bond distances ranging from 1.86–1.93 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share edges with six LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.87–1.89 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom.
DOI: 10.17188/1305158
title: Materials Data on Li2MnPHO5 (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: 10.17188/1305160
title: Materials Data on NaSnO by Materials Project

description: NaSnO crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NaSnO sheet oriented in the (0, 0, 1) direction. Na is bonded to four equivalent O atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. All Na–O bond lengths are 2.35 Å. Sn is bonded in a single-bond geometry to one O atom. The Sn–O bond length is 2.00 Å. O is bonded in a 5-coordinate geometry to four equivalent Na and one Sn atom.
DOI: 10.17188/1305161
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn 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 six equivalent FeF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–F bond distances ranging from 2.11–2.15 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–F bond distances ranging from 1.88–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom.
DOI: 10.17188/1305162
title: Materials Data on LiVF3 by Materials Project

description: LiVF3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (1.97 Å) and three longer (2.28 Å) Li–F bond lengths. V2+ is bonded to six equivalent F1- atoms to form distorted corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.13 Å) and three longer (2.14 Å) V–F bond lengths. F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids.
DOI: 10.17188/1305163
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: 10.17188/1305164
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the trigonal P3_1 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 a cornercorner with one FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, corners with three LiF5 trigonal bipyramids, an edgeedge with one FeF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–F bond distances ranging from 1.95–2.09 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, a cornercorner with one LiF5 trigonal bipyramid, an edgeedge with one FeF7 pentagonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Li–F bond distances ranging from 1.94–2.12 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share corners with two equivalent FeF7 pentagonal bipyramids, corners with four LiF5 trigonal bipyramids, edges with two equivalent FeF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.91–2.37 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four LiF5 trigonal bipyramids, edges with two equivalent FeF7 pentagonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Fe–F bond distances ranging from 1.91–2.13 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.
DOI: 10.17188/1305165
title: Materials Data on CrO (SG:25) 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: 10.17188/1305166
title: Materials Data on MnV2O6 (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: 10.17188/1305167
title: Materials Data on LiVF4 (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