cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676761
title: Materials Data on YGaPd2 by Materials Project

description: YPd2Ga is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ga atoms. There are a spread of Y–Pd bond distances ranging from 3.04–3.23 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.08 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Y and three equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.56–2.64 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Pd atoms.
DOI: 10.17188/1676762
title: Materials Data on K2NaMoCl6 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: 10.17188/1676763
title: Materials Data on Nd(AlSi)2 by Materials Project

description: NdAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Si4- atoms to form NdSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent NdSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Nd–Si bond lengths are 3.05 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent NdSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent NdSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are three shorter (2.52 Å) and one longer (2.53 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Nd2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiNd3Al4 pentagonal bipyramids.
DOI: 10.17188/1676764
title: Materials Data on Yb4MgMnS8 by Materials Project

description: MgYb4MnS8 crystallizes in the cubic F-43m 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 YbS6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Mg–S bond lengths are 2.45 Å. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent MgS4 tetrahedra, corners with three equivalent MnS4 tetrahedra, and edges with six equivalent YbS6 octahedra. There are three shorter (2.69 Å) and three longer (2.98 Å) Yb–S bond lengths. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Mn–S bond lengths are 2.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three equivalent Yb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Yb3+ and one Mn2+ atom.
DOI: 10.17188/1676765
title: Materials Data on TiNF by Materials Project

description: TiNF crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ti4+ is bonded to three equivalent N3- and two equivalent F1- atoms to form distorted corner-sharing TiN3F2 trigonal bipyramids. There is one shorter (1.81 Å) and two longer (2.07 Å) Ti–N bond length. Both Ti–F bond lengths are 1.96 Å. N3- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. F1- is bonded in a linear geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1676766
title: Materials Data on CuOsN2 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: 10.17188/1676767
title: Materials Data on Gd2S3O20 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: 10.17188/1676768
title: Materials Data on Mg2GaPb by Materials Project

description: Mg2GaPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2GaPb ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Ga and one Pb atom. The Mg–Ga bond length is 2.79 Å. The Mg–Pb bond length is 2.84 Å. Ga is bonded in a linear geometry to two equivalent Mg atoms. Pb is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1676769
title: Materials Data on SmMoO5 by Materials Project

description: SmMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.51 Å. Mo is bonded in a tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.78 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Sm, one Mo, and one O atom. The O–O bond length is 1.52 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one Mo atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Mo atom.
DOI: 10.17188/1676772
title: Materials Data on PPtN5ClO6 by Materials Project

description: PtNPO3N2ON2ClO2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules; two hydroxylamine, o-amino- molecules; two phosphonic acid molecules; two N2Cl clusters; and two PtN clusters. In each N2Cl cluster, N+0.60+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.65 Å. Cl1- is bonded in an L-shaped geometry to two equivalent N+0.60+ atoms. In each PtN cluster, Pt5+ is bonded in a distorted single-bond geometry to one N+0.60+ atom. The Pt–N bond length is 1.75 Å. N+0.60+ is bonded in a distorted single-bond geometry to one Pt5+ atom.
DOI: 10.17188/1676773
title: Materials Data on GdSBr by Materials Project

description: GdSBr is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded to four equivalent S2- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing GdS4Br3 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.75–2.77 Å. There are a spread of Gd–Br bond distances ranging from 2.96–3.12 Å. S2- is bonded to four equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.
DOI: 10.17188/1676774
title: Materials Data on GeB by Materials Project

description: BGe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. B3- is bonded to four equivalent Ge3+ atoms to form corner-sharing BGe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.13 Å) B–Ge bond lengths. Ge3+ is bonded to four equivalent B3- atoms to form corner-sharing GeB4 tetrahedra.
DOI: 10.17188/1676775
title: Materials Data on TaSbO4 by Materials Project

description: SbTaO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.05 Å) and two longer (2.26 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1676776
title: Materials Data on Na2NiPCO7 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: 10.17188/1676777
title: Materials Data on H13RuC5SN2(ClO)3 by Materials Project

description: (CH3)2RuC3N2H7S(OCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four methane molecules and two RuC3N2H7S(OCl)3 clusters. In each RuC3N2H7S(OCl)3 cluster, Ru2+ is bonded in a distorted octahedral geometry to one N3-, one S2-, one O2-, and three Cl1- atoms. The Ru–N bond length is 1.76 Å. The Ru–S bond length is 2.33 Å. The Ru–O bond length is 2.14 Å. There are a spread of Ru–Cl bond distances ranging from 2.34–2.42 Å. There are three inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C+0.40+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru2+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.
DOI: 10.17188/1676778
title: Materials Data on LaNiAsO by Materials Project

description: LaNiAsO is lead oxide-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaO sheet oriented in the (0, 0, 1) direction and one NiAs sheet oriented in the (0, 0, 1) direction. In the LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.40 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the NiAs sheet, Ni2+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.33 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Ni2+ atoms.
DOI: 10.17188/1676780
title: Materials Data on NbCrF6 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: 10.17188/1676781
title: Materials Data on DyTl(WO4)2 by Materials Project

description: DyTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.32 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Tl1+ atom.
DOI: 10.17188/1676782
title: Materials Data on S2NO9 by Materials Project

description: NO2S2O7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two disulfuric acid molecules and two hydroxylamine, n-hydroxy- molecules.
DOI: 10.17188/1676783
title: Materials Data on Rb2Mo2O7 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: 10.17188/1676784
title: Materials Data on LiV3O4 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: 10.17188/1676785
title: Materials Data on TePb3 by Materials Project

description: Pb3Te crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded to eight equivalent Pb and four equivalent Te atoms to form distorted PbTe4Pb8 cuboctahedra that share corners with four equivalent TePb12 cuboctahedra, corners with fourteen equivalent PbTe4Pb8 cuboctahedra, edges with six equivalent TePb12 cuboctahedra, edges with twelve equivalent PbTe4Pb8 cuboctahedra, faces with four equivalent TePb12 cuboctahedra, and faces with sixteen equivalent PbTe4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.52–3.62 Å. There are two shorter (3.53 Å) and two longer (3.61 Å) Pb–Te bond lengths. Te is bonded to twelve equivalent Pb atoms to form distorted TePb12 cuboctahedra that share corners with six equivalent TePb12 cuboctahedra, corners with twelve equivalent PbTe4Pb8 cuboctahedra, edges with eighteen equivalent PbTe4Pb8 cuboctahedra, faces with eight equivalent TePb12 cuboctahedra, and faces with twelve equivalent PbTe4Pb8 cuboctahedra.
DOI: 10.17188/1676786
title: Materials Data on Li2Pr5Sn7 by Materials Project

description: Li2Pr5Sn7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to one Pr and five Sn atoms. The Li–Pr bond length is 3.49 Å. There are a spread of Li–Sn bond distances ranging from 2.90–3.14 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to one Pr and six Sn atoms. The Li–Pr bond length is 3.38 Å. There are a spread of Li–Sn bond distances ranging from 2.79–3.46 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to one Li and nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.28–3.64 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to one Li and eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.22–3.60 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.25–3.60 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.18–3.43 Å. In the fifth Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.19–3.86 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.03–3.25 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Pr, and two Sn atoms. There are one shorter (2.97 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Li, five Pr, and two Sn atoms. There are one shorter (2.95 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to three Li, five Pr, and one Sn atom. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. The Sn–Sn bond length is 3.14 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to one Li, six Pr, and two Sn atoms.
DOI: 10.17188/1676787
title: Materials Data on LuMg2Sc by Materials Project

description: Mg2LuSc 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 Lu and four equivalent Sc atoms. All Mg–Lu bond lengths are 3.18 Å. All Mg–Sc bond lengths are 3.18 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1676788
title: Materials Data on YV2BiO8 by Materials Project

description: YV2BiO8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.46 Å) Y–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.52 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one V5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one V5+, and one Bi3+ atom.
DOI: 10.17188/1676789
title: Materials Data on Mg(CoO2)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: 10.17188/1676790
title: Materials Data on Li3Mn4FeO8 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: 10.17188/1676791
title: Materials Data on CaLa2(FeO3)3 by Materials Project

description: CaLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.43–2.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the second O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two equivalent Fe atoms.