cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1306052
title: Materials Data on Rb3HoO3 by Materials Project

description: Rb3HoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with five equivalent HoO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.85–3.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.50 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.22 Å. Ho3+ is bonded to four O2- atoms to form HoO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one HoO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.11–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Ho3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Ho3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom.
DOI: 10.17188/1306053
title: Materials Data on Lu3TaO7 by Materials Project

description: Lu3TaO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.36 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Ta5+ atom to form distorted OLu3Ta tetrahedra that share corners with four equivalent OLu4 tetrahedra and edges with four OLu3Ta tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra.
DOI: 10.17188/1306056
title: Materials Data on CdSeO4 by Materials Project

description: CdSeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.51 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one Se6+ atom.
DOI: 10.17188/1306058
title: Materials Data on Na4Bi2B4SO16 by Materials Project

description: Na4B4Bi2SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.19 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and one Bi5+ atom.
DOI: 10.17188/1306059
title: Materials Data on Mg4N6O19 by Materials Project

description: Mg4N6O19 crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of three Mg4N6O19 clusters. In one of the Mg4N6O19 clusters, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.01 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is one shorter (1.94 Å) and three longer (2.01 Å) Mg–O bond length. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Mg2+ atoms. In two of the Mg4N6O19 clusters, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.99 Å) Mg–O bond length. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Mg2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom.
DOI: 10.17188/1306061
title: Materials Data on Li2MnF5 by Materials Project

description: Li2MnF5 crystallizes in the orthorhombic Pna2_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 square pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Li–F bond distances ranging from 1.95–2.25 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Li–F bond distances ranging from 1.98–2.13 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight LiF5 square pyramids and edges with two equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 1.84–2.05 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom.
DOI: 10.17188/1306062
title: Materials Data on LiCo3NiO8 by Materials Project

description: LiCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent NiO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Li–O bond lengths are 2.18 Å. Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CoO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Co–O bond length. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Ni–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to one Li1+, two equivalent Co+3.67+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co+3.67+ atoms.
DOI: 10.17188/1306063
title: Materials Data on Li8Mn7Fe(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: 10.17188/1306064
title: Materials Data on Li3MnF6 (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: 10.17188/1306065
title: Materials Data on Mn4O7F (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: 10.17188/1306066
title: Materials Data on LiCr(PO3)3 (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: 10.17188/1306067
title: Materials Data on Fe5(OF4)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: 10.17188/1306068
title: Materials Data on Li8Mn7Fe(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: 10.17188/1306069
title: Materials Data on B5SbO10 by Materials Project

description: B5SbO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two B5SbO10 frameworks. there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. Sb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.89 Å) and three longer (1.90 Å) Sb–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1306070
title: Materials Data on Li8Mn7Fe(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: 10.17188/1306071
title: Materials Data on Li3MnV(PO4)3 (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: 10.17188/1306072
title: Materials Data on Li5Mn6(BO3)6 (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: 10.17188/1306073
title: Materials Data on Li32Mn3Cr13O48 (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: 10.17188/1306074
title: Materials Data on LiNbNiO4 (SG:95) 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: 10.17188/1306075
title: Materials Data on LiMnF3 by Materials Project

description: LiMnF3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share an edgeedge with one LiF6 octahedra and edges with two equivalent MnF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.49 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share an edgeedge with one MnF6 octahedra and edges with two equivalent LiF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted FLiMn3 trigonal pyramids that share corners with two equivalent FLi3Mn tetrahedra and an edgeedge with one FLiMn3 trigonal pyramid. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn tetrahedra that share corners with two equivalent FLiMn3 trigonal pyramids and an edgeedge with one FLi3Mn tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms.
DOI: 10.17188/1306076
title: Materials Data on LiMnF3 (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: 10.17188/1306077
title: Materials Data on Li3MnV(PO4)3 (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: 10.17188/1306110
title: Materials Data on Fe5O3F7 (SG:5) 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: 10.17188/1306111
title: Materials Data on Li3Co2(SiO4)2 (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: 10.17188/1306112
title: Materials Data on Fe5O3F7 (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: 10.17188/1306114
title: Materials Data on Li32Mn13Cr3O48 (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: 10.17188/1306115
title: Materials Data on LiVF4 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1306116
title: Materials Data on LiCoSiO4 (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: 10.17188/1306117
title: Materials Data on LiCoSiO4 (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