cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748051
title: Materials Data on KUHSeO7 by Materials Project

description: KUHSeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.43 Å. U6+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The U–H bond length is 2.77 Å. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. H1+ is bonded in a distorted single-bond geometry to one U6+ atom. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent U6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one U6+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom.
DOI: 10.17188/1748052
title: Materials Data on Li5Co3O8 by Materials Project

description: Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (1.97 Å) and four longer (2.15 Å) Li–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 1.73–2.12 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is two shorter (1.89 Å) and four longer (2.07 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to five Li1+ and one Co+3.67+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1748053
title: Materials Data on Mn15O32 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: 10.17188/1748054
title: Materials Data on BaFe3(PO4)3 by Materials Project

description: BaFe3(PO4)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.81 Å. There are two inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.02 Å) and two longer (2.14 Å) Fe–O bond lengths. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 2.15–2.17 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 FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There is two shorter (1.54 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. 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 1-coordinate geometry to one Ba2+, one Fe+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Fe+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Fe+2.33+, and one P5+ atom.
DOI: 10.17188/1748055
title: Materials Data on HfScPd2 by Materials Project

description: ScHfPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScHfPd2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Pd atoms. Both Sc–Pd bond lengths are 2.58 Å. Hf is bonded in a linear geometry to two equivalent Pd atoms. Both Hf–Pd bond lengths are 2.39 Å. Pd is bonded in a linear geometry to one Sc and one Hf atom.
DOI: 10.17188/1748057
title: Materials Data on MgTa3 by Materials Project

description: MgTa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are eight shorter (2.89 Å) and six longer (3.33 Å) Mg–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ta atoms. All Ta–Ta bond lengths are 2.89 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ta atoms.
DOI: 10.17188/1748060
title: Materials Data on V2OF7 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: 10.17188/1748061
title: Materials Data on V4Te3N2 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: 10.17188/1748062
title: Materials Data on BaSrI4 by Materials Project

description: BaSrI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Ba–I bond distances ranging from 3.45–3.50 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Sr–I bond distances ranging from 3.31–3.35 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1748063
title: Materials Data on Li5V3P8O29 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: 10.17188/1748064
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.10 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.07 Å. In the third Mg site, Mg is bonded to six Si atoms to form distorted MgSi6 octahedra that share edges with four SiMg3Si4 hexagonal pyramids and edges with two equivalent MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.89–2.98 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.06 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share a cornercorner with one SiMg3Si4 hexagonal pyramid, edges with two equivalent SiMg3Si4 hexagonal pyramids, and edges with two equivalent MgSi6 octahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.41 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.42 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share a cornercorner with one SiMg3Si4 hexagonal pyramid, edges with two equivalent SiMg3Si4 hexagonal pyramids, and edges with two equivalent MgSi6 octahedra. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms.
DOI: 10.17188/1748065
title: Materials Data on La4Ni3Sn8 by Materials Project

description: La4Ni3Sn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.54 Å. There are a spread of La–Sn bond distances ranging from 3.39–3.59 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.50 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.72 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.38–3.64 Å. In the fourth La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.50 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.65 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.48–2.59 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.60 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.58 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.23 Å. In the sixth Sn site, Sn is bonded in a 12-coordinate geometry to four La and four Ni atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to four La and four Ni atoms.
DOI: 10.17188/1748066
title: Materials Data on Li2V(PO4)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: 10.17188/1748067
title: Materials Data on LiVF5 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: 10.17188/1748068
title: Materials Data on GdLuIr2 by Materials Project

description: LuGdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Lu–Ir bond lengths are 2.95 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Gd–Ir bond lengths are 2.95 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Gd atoms.
DOI: 10.17188/1748070
title: Materials Data on H11I(NO3)2 by Materials Project

description: (NH4)2H3O6I crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ammonium molecules and one H3O6I framework. In the H3O6I framework, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I1- atom. The O–I bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I1- atom. The O–I bond length is 1.99 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I1- atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I1- atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I1- atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I1- atom. The O–I bond length is 1.99 Å. I1- is bonded in an octahedral geometry to six O2- atoms.
DOI: 10.17188/1748071
title: Materials Data on La2Ni2I by Materials Project

description: La2Ni2I crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to six Ni and three equivalent I atoms. All La–Ni bond lengths are 3.05 Å. All La–I bond lengths are 3.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.40 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ni atoms. I is bonded in a 6-coordinate geometry to six equivalent La atoms.
DOI: 10.17188/1748072
title: Materials Data on Pr3Si2BO10 by Materials Project

description: Pr3BSi2O10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.69 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.76 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.65 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom.
DOI: 10.17188/1748073
title: Materials Data on LiReN2 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: 10.17188/1748075
title: Materials Data on LaHg3 by Materials Project

description: LaHg3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six equivalent Hg atoms. All La–Hg bond lengths are 3.26 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to six equivalent Hg atoms to form distorted edge-sharing HgHg6 pentagonal pyramids. All Hg–Hg bond lengths are 3.07 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent La and three equivalent Hg atoms.
DOI: 10.17188/1748076
title: Materials Data on LiMnSnO4 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: 10.17188/1748077
title: Materials Data on Rb3CeCl6 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