cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301109
title: Materials Data on LiNb8O10 by Materials Project

description: LiNb8O10 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent NbO5 square pyramids. All Li–O bond lengths are 1.98 Å. There are two inequivalent Nb+2.38+ sites. In the first Nb+2.38+ site, Nb+2.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent LiO4 tetrahedra and edges with four equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.09–2.27 Å. In the second Nb+2.38+ site, Nb+2.38+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.16–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to four Nb+2.38+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+2.38+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.38+ atoms.
DOI: 10.17188/1301110
title: Materials Data on LiNb8O14 by Materials Project

description: LiNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.79 Å. There are three inequivalent Nb+3.38+ sites. In the first Nb+3.38+ site, Nb+3.38+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. In the second Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra and corners with six equivalent NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Nb–O bond distances ranging from 2.10–2.18 Å. In the third Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.04–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.38+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+3.38+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms.
DOI: 10.17188/1301111
title: Materials Data on ErInO3 by Materials Project

description: ErInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.33 Å) and one longer (2.48 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.42 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one In3+ atom to form a mixture of corner and edge-sharing OEr3In tetrahedra. In the second O2- site, O2- is bonded to three Er3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OEr3In tetrahedra. In the third O2- site, O2- is bonded to one Er3+ and three equivalent In3+ atoms to form distorted OErIn3 tetrahedra that share corners with twelve OErIn3 tetrahedra and edges with three equivalent OEr3In tetrahedra. In the fourth O2- site, O2- is bonded to one Er3+ and three equivalent In3+ atoms to form OErIn3 tetrahedra that share corners with twelve OErIn3 tetrahedra and edges with three equivalent OEr3In tetrahedra.
DOI: 10.17188/1301112
title: Materials Data on Ti2Ni(PO5)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: 10.17188/1301113
title: Materials Data on BaLaI5 by Materials Project

description: BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.58–3.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–4.13 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of La–I bond distances ranging from 3.11–3.28 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of La–I bond distances ranging from 3.11–3.29 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a water-like geometry to one Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom.
DOI: 10.17188/1301114
title: Materials Data on Li3Ta7O19 by Materials Project

description: Li3Ta7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.87 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with three equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ta–O bond distances ranging from 1.93–2.47 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1301116
title: Materials Data on TmClO by Materials Project

description: TmOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Tm–O bond lengths are 2.21 Å. There are four shorter (3.05 Å) and one longer (3.12 Å) Tm–Cl bond lengths. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Tm3+ atoms.
DOI: 10.17188/1301117
title: Materials Data on LiTi3MnCr(PO4)6 (SG:146) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1301119
title: Materials Data on RbCrO2 (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: 10.17188/1301120
title: Materials Data on Tm2P4O13 by Materials Project

description: Tm2P4O13 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, edges with two equivalent TmO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.19–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TmO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one TmO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tm3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tm3+ and one P5+ atom.
DOI: 10.17188/1301121
title: Materials Data on Li4VGa3O8 (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: 10.17188/1301122
title: Materials Data on V2SiO7 (SG:205) 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: 10.17188/1301123
title: Materials Data on Li2MnH4(SO5)2 by Materials Project

description: Li2MnH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.50 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom.
DOI: 10.17188/1301125
title: Materials Data on LiVPO5 by Materials Project

description: LiVOPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.82 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and an edgeedge with one VO5 trigonal bipyramid. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom.
DOI: 10.17188/1301126
title: Materials Data on La4MnO8 (SG:65) 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: 10.17188/1301127
title: Materials Data on Li2TiFeO4 (SG:10) 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: 10.17188/1301128
title: Materials Data on CrPtO2 by Materials Project

description: CrPtO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 2.00 Å. Pt2- is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Cr6+ and one Pt2- atom to form a mixture of distorted edge and corner-sharing OCr3Pt trigonal pyramids.
DOI: 10.17188/1301129
title: Materials Data on TaVO4 (SG:109) 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: 10.17188/1301130
title: Materials Data on LiNbNiO4 (SG:74) 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: 10.17188/1301131
title: Materials Data on LiV4CuO12 (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: 10.17188/1301132
title: Materials Data on Li4Fe3WO8 (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: 10.17188/1301133
title: Materials Data on Li8FeO6 (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: 10.17188/1301134
title: Materials Data on Li3Mn4NiO8 (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: 10.17188/1301135
title: Materials Data on KLi4CrO5 (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: 10.17188/1301136
title: Materials Data on Li3Cr(NiO2)4 (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: 10.17188/1301137
title: Materials Data on Li2VBPO7 (SG:11) 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: 10.17188/1301138
title: Materials Data on CuPO3 by Materials Project

description: CuPO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom.
DOI: 10.17188/1301139
title: Materials Data on LiVPO5 by Materials Project

description: LiVOPO4 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 in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of V–O bond distances ranging from 1.74–2.15 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of V–O bond distances ranging from 1.72–2.08 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms.
DOI: 10.17188/1301140
title: Materials Data on CoPHO5 (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