cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305578
title: Materials Data on Li3Cu2(SO4)3 by Materials Project

description: Li3Cu2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CuO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Li–O bond distances ranging from 1.95–2.24 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent SO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.25 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent SO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.20 Å) Cu–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.50+, and one S6+ atom to form distorted corner-sharing OLi2CuS tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+1.50+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one S6+ atom.
DOI: 10.17188/1305580
title: Materials Data on Gd3SbO7 by Materials Project

description: Gd3SbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.97 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Gd–O bond distances ranging from 2.26–2.65 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Sb5+ atom to form distorted OGd3Sb tetrahedra that share corners with four equivalent OGd4 tetrahedra and edges with four OGd3Sb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1305581
title: Materials Data on Ba2Ga6O11 by Materials Project

description: Ba2Ga6O11 crystallizes in the orthorhombic Pnnm 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 O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.31 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There are two shorter (1.97 Å) and four longer (2.03 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with eight equivalent GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are four shorter (2.00 Å) and two longer (2.11 Å) Ga–O bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with five GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OBaGa3 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and three Ga3+ atoms to form distorted corner-sharing OBaGa3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1305582
title: Materials Data on Na6Ti2O7 by Materials Project

description: Na6Ti2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.40 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with four TiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.36 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four TiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.51 Å. In the fourth Na1+ site, Na1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.16 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) Na–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six NaO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.85 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO4 tetrahedra and corners with four NaO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.89 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with six NaO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.90 Å) Ti–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa3Ti tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form distorted corner-sharing ONa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form corner-sharing ONa3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa3Ti tetrahedra. In the seventh O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form distorted ONa3Ti tetrahedra that share corners with six ONa2Ti2 tetrahedra and an edgeedge with one ONa3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1305584
title: Materials Data on Na6Bi2P(CO4)4 by Materials Project

description: Na6Bi2P(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. C+3.75+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Bi–O bond lengths are 2.46 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C+3.75+, and one Bi3+ atom.
DOI: 10.17188/1305586
title: Materials Data on CsCu4S3 by Materials Project

description: CsCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.58 Å. Cu+1.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.46 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.
DOI: 10.17188/1305589
title: Materials Data on Ti5Ni(PO4)6 by Materials Project

description: Ti5Ni(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one NiO6 octahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Ti–O bond lengths. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and faces with two TiO6 octahedra. All Ti–O bond lengths are 2.14 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.94 Å) and three longer (2.07 Å) Ti–O bond lengths. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There is three shorter (1.92 Å) and three longer (2.03 Å) Ti–O bond length. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.93 Å) and three longer (2.07 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.13 Å) Ni–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 five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of P–O bond distances ranging from 1.49–1.58 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 five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ 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 two Ti+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+3.20+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom.
DOI: 10.17188/1305590
title: Materials Data on Li2VF5 by Materials Project

description: Li2VF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.22 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 VF7 pentagonal bipyramids, an edgeedge with one VF7 pentagonal bipyramid, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.87–2.03 Å. V3+ is bonded to seven F1- atoms to form distorted VF7 pentagonal bipyramids that share corners with three equivalent LiF5 trigonal bipyramids, edges with two equivalent VF7 pentagonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of V–F bond distances ranging from 1.89–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form distorted FLi2V2 trigonal pyramids that share corners with four equivalent FLi3V tetrahedra, corners with six FLi2V2 trigonal pyramids, and edges with five FLi2V2 trigonal pyramids. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form distorted FLi2V2 trigonal pyramids that share corners with two equivalent FLi3V tetrahedra, corners with eight FLi2V2 trigonal pyramids, an edgeedge with one FLi3V tetrahedra, and edges with four FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with two equivalent FLi3V tetrahedra, corners with six FLi2V2 trigonal pyramids, edges with two equivalent FLi3V tetrahedra, and edges with two FLi2V2 trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with eight FLi2V2 trigonal pyramids, an edgeedge with one FLi3V tetrahedra, and edges with three FLi2V2 trigonal pyramids. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom.
DOI: 10.17188/1305591
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 to six equivalent F1- atoms to form LiF6 octahedra that share corners with three equivalent VF6 octahedra, corners with six equivalent LiF6 octahedra, edges with three equivalent VF6 octahedra, and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.09 Å) and three longer (2.15 Å) Li–F bond lengths. V2+ is bonded to six equivalent F1- atoms to form distorted VF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with six equivalent VF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (2.11 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: 10.17188/1305592
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 four equivalent FeF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–F bond distances ranging from 1.90–2.04 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1305593
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with three equivalent LiF5 square pyramids and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.23 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with six equivalent LiF5 square pyramids. There are a spread of Fe–F bond distances ranging from 1.85–2.03 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.82–2.06 Å. There are five 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 trigonal non-coplanar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent 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.
DOI: 10.17188/1305594
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 five equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.00 Å. Fe3+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.85–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.
DOI: 10.17188/1305595
title: Materials Data on Fe3O5F (SG:31) 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