cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727904
title: Materials Data on Pr2In8Co by Materials Project

description: Pr2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve In atoms to form PrIn12 cuboctahedra that share corners with eight equivalent PrIn12 cuboctahedra, edges with twelve InPr4In8 cuboctahedra, faces with five equivalent PrIn12 cuboctahedra, and faces with eight InPr4In8 cuboctahedra. There are a spread of Pr–In bond distances ranging from 3.31–3.37 Å. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.76 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.88–3.32 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Co, and seven In atoms. Both In–Pr bond lengths are 3.31 Å. There are two shorter (3.29 Å) and four longer (3.32 Å) In–In bond lengths. In the third In site, In is bonded to four equivalent Pr and eight In atoms to form distorted InPr4In8 cuboctahedra that share corners with four equivalent InPr4In8 cuboctahedra, edges with eight equivalent PrIn12 cuboctahedra, edges with eight equivalent InPr4In8 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with twelve InPr4In8 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.39 Å) In–In bond lengths. In the fourth In site, In is bonded to four equivalent Pr and eight In atoms to form distorted InPr4In8 cuboctahedra that share corners with eight equivalent InPr4In8 cuboctahedra, edges with four equivalent PrIn12 cuboctahedra, edges with eight equivalent InPr4In8 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with nine InPr4In8 cuboctahedra.
DOI: 10.17188/1727905
title: Materials Data on Ce2MgS4 by Materials Project

description: MgCe2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–S bond lengths are 2.52 Å. Ce3+ is bonded to six equivalent S2- atoms to form CeS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent CeS6 octahedra. All Ce–S bond lengths are 2.85 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Ce3+ atoms.
DOI: 10.17188/1727906
title: Materials Data on Ti2O by Materials Project

description: Ti2O crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Ti2O sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four O atoms. All Ti–O bond lengths are 2.06 Å. In the second Ti site, Ti is bonded in an L-shaped geometry to two equivalent O atoms. Both Ti–O bond lengths are 2.04 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 2.13–2.54 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of distorted corner, edge, and face-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. In the second O site, O is bonded to six Ti atoms to form a mixture of corner, edge, and face-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°.
DOI: 10.17188/1727907
title: Materials Data on BaHg2Sb by Materials Project

description: BaHg2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaHg2Sb ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to two equivalent Hg atoms. Both Ba–Hg bond lengths are 3.20 Å. Hg is bonded in a linear geometry to one Ba and one Sb atom. The Hg–Sb bond length is 2.68 Å. Sb is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1727908
title: Materials Data on La9Mn10O30 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: 10.17188/1727909
title: Materials Data on TiMnO3 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: 10.17188/1727910
title: Materials Data on AlInN2 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: 10.17188/1727911
title: Materials Data on VFe3Sb2(PO4)6 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: 10.17188/1727912
title: Materials Data on WCO2 by Materials Project

description: WCO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. W6+ is bonded to two equivalent C2- and four equivalent O2- atoms to form corner-sharing WC2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both W–C bond lengths are 2.11 Å. All W–O bond lengths are 1.94 Å. C2- is bonded in a linear geometry to two equivalent W6+ atoms. O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1727913
title: Materials Data on Tb3OsO7 by Materials Project

description: Tb3OsO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.66 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent OsO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent OsO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Tb–O bond distances ranging from 2.25–2.79 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.88 Å) and four longer (2.00 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Os5+ atom. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ and two equivalent Os5+ atoms.
DOI: 10.17188/1727914
title: Materials Data on MnV4CrO12 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: 10.17188/1727915
title: Materials Data on NbFeO4 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: 10.17188/1727916
title: Materials Data on Cu3(MoO5)2 by Materials Project

description: Cu3(MoO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms.
DOI: 10.17188/1727917
title: Materials Data on Pr4Fe3Si4Ru by Materials Project

description: Pr4RuFe3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to two equivalent Ru, two equivalent Fe, and five Si atoms. Both Pr–Ru bond lengths are 3.08 Å. Both Pr–Fe bond lengths are 3.08 Å. There are four shorter (3.13 Å) and one longer (3.67 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 9-coordinate geometry to four equivalent Fe and five Si atoms. All Pr–Fe bond lengths are 3.02 Å. There are four shorter (3.12 Å) and one longer (3.68 Å) Pr–Si bond lengths. Ru is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Fe, and four equivalent Si atoms. All Ru–Fe bond lengths are 2.93 Å. All Ru–Si bond lengths are 2.39 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Si atoms. All Fe–Si bond lengths are 2.35 Å. In the second Fe site, Fe is bonded to four equivalent Pr, four equivalent Ru, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing FePr4Si4Ru4 cuboctahedra. All Fe–Si bond lengths are 2.39 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Pr and four equivalent Fe atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to five Pr, two equivalent Ru, and two equivalent Fe atoms.
DOI: 10.17188/1727918
title: Materials Data on MgSO5 by Materials Project

description: MgSO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Mg atoms.
DOI: 10.17188/1727919
title: Materials Data on CaB3O10 by Materials Project

description: CaB3O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaB3O10 sheet oriented in the (1, 0, 0) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.21–3.09 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.29–1.53 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ca and one O atom. The O–O bond length is 1.22 Å. In the tenth O site, O is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1727920
title: Materials Data on C16Cl by Materials Project

description: (C)15CCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of sixteen chloromethane molecules and two hundred and forty medicinal charcoal molecules.
DOI: 10.17188/1727921
title: Materials Data on Mn2Te3O8 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: 10.17188/1727922
title: Materials Data on Mg6GaB by Materials Project

description: Mg6GaB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg, two equivalent Ga, and one B atom. Both Mg–Mg bond lengths are 3.08 Å. There are one shorter (2.99 Å) and one longer (3.07 Å) Mg–Ga bond lengths. The Mg–B bond length is 2.58 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to seven Mg, two equivalent Ga, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.20 Å. Both Mg–Ga bond lengths are 2.98 Å. Both Mg–B bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a distorted bent 120 degrees geometry to four equivalent Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.70 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Mg and two equivalent Ga atoms. Both Mg–Ga bond lengths are 2.93 Å. Ga is bonded in a distorted q6 geometry to ten Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1727923
title: Materials Data on MnFe7(PO4)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: 10.17188/1727924
title: Materials Data on Y2AgSb3 by Materials Project

description: (YSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two yttrium(iii) antimonide molecules.
DOI: 10.17188/1727925
title: Materials Data on Li2CrP3O10 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: 10.17188/1727926
title: Materials Data on Mo(PbN)3 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: 10.17188/1727927
title: Materials Data on Na(CrS2)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: 10.17188/1727928
title: Materials Data on GeAu3 by Materials Project

description: Au3Ge crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to twelve Au1- atoms to form a mixture of face, edge, and corner-sharing AuAu12 cuboctahedra. There are six shorter (2.96 Å) and six longer (2.98 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded to nine Au1- and three equivalent Ge3+ atoms to form distorted AuGe3Au9 cuboctahedra that share corners with eighteen equivalent AuGe3Au9 cuboctahedra, edges with twelve AuAu12 cuboctahedra, and faces with fourteen AuAu12 cuboctahedra. All Au–Au bond lengths are 2.96 Å. All Au–Ge bond lengths are 2.95 Å. Ge3+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms.
DOI: 10.17188/1727930
title: Materials Data on BaF3 by Materials Project

description: BaF3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ba–F bond distances ranging from 2.67–2.84 Å. There are three inequivalent F sites. In the first F site, F is bonded to four equivalent Ba atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. In the second F site, F is bonded in a trigonal non-coplanar geometry to three equivalent Ba atoms. In the third F site, F is bonded in a water-like geometry to two equivalent Ba atoms.
DOI: 10.17188/1727931
title: Materials Data on Na2ErPWO8 by Materials Project

description: Na2ErWPO8 is Esseneite-derived structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.93 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.44 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.83 Å) W–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Er3+, and one W6+ atom.
DOI: 10.17188/1727932
title: Materials Data on CaSnPd2 by Materials Project

description: CaPd2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaPd2Sn ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Pd atoms. Both Ca–Pd bond lengths are 2.49 Å. Pd is bonded in a linear geometry to one Ca and one Sn atom. The Pd–Sn bond length is 2.53 Å. Sn is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1727933
title: Materials Data on LiCe(C2O5)2 by Materials Project

description: LiCe(C2O5)2 crystallizes in the monoclinic P2/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 2.02–2.36 Å. Ce3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.08–2.87 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 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 Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ce3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.36 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ce3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ce3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ce3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one C4+ atom.