cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282004
title: Materials Data on MgSbRu2 by Materials Project

description: MgRu2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ru and six equivalent Sb atoms. All Mg–Ru bond lengths are 2.73 Å. All Mg–Sb bond lengths are 3.15 Å. Ru is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Sb atoms. All Ru–Sb bond lengths are 2.73 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ru atoms.
DOI: 10.17188/1282005
title: Materials Data on Na3La9B8O27 by Materials Project

description: Na3La9O3(BO3)8 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.68 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.76 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the fourth O2- site, O2- is bonded to four La3+ atoms to form distorted corner-sharing OLa4 trigonal pyramids.
DOI: 10.17188/1282006
title: Materials Data on Li(FeO2)2 (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: 10.17188/1282010
title: Materials Data on Fe6O7F5 (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: 10.17188/1282011
title: Materials Data on S by Materials Project

description: S is red selenium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight heptasulfur molecules. there are seven inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.05 Å. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.98 Å) and one longer (2.14 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.98 Å) and one longer (2.14 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.23 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. In the sixth S site, S is bonded in a water-like geometry to two S atoms. In the seventh S site, S is bonded in a water-like geometry to two S atoms.
DOI: 10.17188/1282012
title: Materials Data on CaZnSO by Materials Project

description: CaZnOS crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- and three equivalent O2- atoms. All Ca–S bond lengths are 3.08 Å. All Ca–O bond lengths are 2.29 Å. Zn2+ is bonded to three equivalent S2- and one O2- atom to form corner-sharing ZnS3O tetrahedra. All Zn–S bond lengths are 2.38 Å. The Zn–O bond length is 1.93 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Ca2+ and three equivalent Zn2+ atoms. O2- is bonded to three equivalent Ca2+ and one Zn2+ atom to form corner-sharing OCa3Zn tetrahedra.
DOI: 10.17188/1282013
title: Materials Data on Li3NbV4O8 (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: 10.17188/1282014
title: Materials Data on TmAgSn by Materials Project

description: TmAgSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.04 Å) and three longer (3.58 Å) Tm–Ag bond lengths. There are three shorter (3.17 Å) and three longer (3.40 Å) Tm–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Sn atoms. There are three shorter (2.81 Å) and one longer (2.97 Å) Ag–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ag atoms.
DOI: 10.17188/1282015
title: Materials Data on SiC by Materials Project

description: SiC is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Si4+ is bonded to four equivalent C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. C4- is bonded to four equivalent Si4+ atoms to form corner-sharing CSi4 tetrahedra.
DOI: 10.17188/1282016
title: Materials Data on Ca3TaGa3(SiO7)2 by Materials Project

description: Ca3TaGa3Si2O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.91 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Ta–O bond lengths are 2.00 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ta5+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Si4+ atom.
DOI: 10.17188/1282017
title: Materials Data on YScO2 by Materials Project

description: YScO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded to six equivalent O atoms to form distorted edge-sharing YO6 octahedra. All Y–O bond lengths are 2.32 Å. Sc is bonded in a linear geometry to two equivalent O atoms. Both Sc–O bond lengths are 2.02 Å. O is bonded to three equivalent Y and one Sc atom to form a mixture of edge and corner-sharing OY3Sc tetrahedra.
DOI: 10.17188/1282018
title: Materials Data on Dy3Ga by Materials Project

description: Dy3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Ga atoms to form distorted DyDy8Ga4 cuboctahedra that share corners with twelve equivalent DyDy8Ga4 cuboctahedra, edges with eight equivalent GaDy12 cuboctahedra, edges with sixteen equivalent DyDy8Ga4 cuboctahedra, faces with four equivalent GaDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Ga4 cuboctahedra. All Dy–Dy bond lengths are 3.34 Å. All Dy–Ga bond lengths are 3.34 Å. Ga is bonded to twelve equivalent Dy atoms to form GaDy12 cuboctahedra that share corners with twelve equivalent GaDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Ga4 cuboctahedra, faces with six equivalent GaDy12 cuboctahedra, and faces with twelve equivalent DyDy8Ga4 cuboctahedra.
DOI: 10.17188/1282019
title: Materials Data on Li(NiP)2 by Materials Project

description: Li(NiP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to eight equivalent P+2.50- atoms to form LiP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, edges with eight equivalent NiP4 tetrahedra, and faces with four equivalent LiP8 hexagonal bipyramids. All Li–P bond lengths are 2.88 Å. Ni2+ is bonded to four equivalent P+2.50- atoms to form NiP4 tetrahedra that share corners with eight equivalent LiP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. All Ni–P bond lengths are 2.24 Å. P+2.50- is bonded in a 9-coordinate geometry to four equivalent Li1+, four equivalent Ni2+, and one P+2.50- atom. The P–P bond length is 2.16 Å.
DOI: 10.17188/1282020
title: Materials Data on MnFe(PO4)2 by Materials Project

description: MnFe(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.01 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.94 Å) and three longer (2.10 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) Mn–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one FeO6 octahedra. All Fe–O bond lengths are 2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.19 Å) Fe–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 corners with two FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom.
DOI: 10.17188/1282021
title: Materials Data on Ce2UO6 by Materials Project

description: Ce2UO6 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.25–2.35 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra. In the second O2- site, O2- is bonded to two equivalent U6+ and two Ce3+ atoms to form a mixture of corner and edge-sharing OCe2U2 tetrahedra. In the third O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra. In the fourth O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent U6+ and two Ce3+ atoms to form a mixture of corner and edge-sharing OCe2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra.
DOI: 10.17188/1282023
title: Materials Data on SrTlO3 by Materials Project

description: SrTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TlO6 octahedra. All Sr–O bond lengths are 3.03 Å. Tl is bonded to six equivalent O atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–O bond lengths are 2.14 Å. O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Tl atoms.
DOI: 10.17188/1282024
title: Materials Data on Ca10V6O25 by Materials Project

description: Ca10V6O25 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent VO4 tetrahedra. There are three shorter (2.35 Å) and three longer (2.41 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.82 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Ca2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom.
DOI: 10.17188/1282025
title: Materials Data on FeSe2 by Materials Project

description: FeSe2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Se+1.50- atoms to form a mixture of corner and edge-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.37 Å) and four longer (2.38 Å) Fe–Se bond lengths. Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Fe3+ atoms.
DOI: 10.17188/1282026
title: Materials Data on ScB12 by Materials Project

description: ScB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Sc–B bond lengths are 2.75 Å. B is bonded in a 7-coordinate geometry to two equivalent Sc and five equivalent B atoms. There is one shorter (1.69 Å) and four longer (1.77 Å) B–B bond length.
DOI: 10.17188/1282027
title: Materials Data on Mg2TlPb by Materials Project

description: Mg2TlPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Pb atoms. All Mg–Tl bond lengths are 3.24 Å. All Mg–Pb bond lengths are 3.24 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1282028
title: Materials Data on K2Ti6O13 by Materials Project

description: K2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.16 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti4+ atoms.
DOI: 10.17188/1282029
title: Materials Data on Li2Cu2F7 by Materials Project

description: Li2Cu2F7 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 F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with three equivalent LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.83–2.20 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.80–2.51 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Cu+2.50+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Cu+2.50+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.50+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.50+ atom.
DOI: 10.17188/1282030
title: Materials Data on Li2CoNiO4 (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