cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743543
title: Materials Data on Cd2(GeO3)3 by Materials Project

description: Cd2(GeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.40 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with five GeO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one GeO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.45 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with two equivalent CdO6 octahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–1.95 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with three equivalent CdO6 octahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cd and two Ge atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Ge atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the fifth O site, O is bonded in a water-like geometry to two equivalent Ge atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the seventh O site, O is bonded to three Cd and one Ge atom to form distorted edge-sharing OCd3Ge trigonal pyramids. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cd and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Ge atom.
DOI: 10.17188/1743544
title: Materials Data on Cd3FeS4 by Materials Project

description: FeCd3S4 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CdS4 tetrahedra. All Fe–S bond lengths are 2.36 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CdS4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four equivalent S2- atoms to form corner-sharing CdS4 tetrahedra. All Cd–S bond lengths are 2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Fe2+ and two equivalent Cd2+ atoms to form corner-sharing SCd2Fe2 tetrahedra.
DOI: 10.17188/1743545
title: Materials Data on Te3(Ru2N)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: 10.17188/1743546
title: Materials Data on Yb2Al2O5 by Materials Project

description: Yb2Al2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.39 Å. In the second Yb2+ site, Yb2+ is bonded to twelve O2- atoms to form YbO12 cuboctahedra that share corners with four equivalent YbO12 cuboctahedra, faces with four equivalent YbO12 cuboctahedra, and faces with eight equivalent AlO5 square pyramids. There are four shorter (2.60 Å) and eight longer (2.78 Å) Yb–O bond lengths. Al3+ is bonded to five O2- atoms to form AlO5 square pyramids that share corners with five equivalent AlO5 square pyramids and faces with four equivalent YbO12 cuboctahedra. There is one shorter (1.77 Å) and four longer (1.86 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Yb2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Yb2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1743547
title: Materials Data on HfPtAu2 by Materials Project

description: HfPtAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfPtAu2 ribbons oriented in the (1, 0, 0) direction. Hf4+ is bonded in a linear geometry to two equivalent Au1- atoms. Both Hf–Au bond lengths are 2.49 Å. Pt2- is bonded in a linear geometry to two equivalent Au1- atoms. Both Pt–Au bond lengths are 2.52 Å. Au1- is bonded in a linear geometry to one Hf4+ and one Pt2- atom.
DOI: 10.17188/1743548
title: Materials Data on Li2Fe3(SiO4)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: 10.17188/1743549
title: Materials Data on ScNiC2 by Materials Project

description: ScNiC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sc3+ is bonded to five equivalent C+2.50- atoms to form a mixture of distorted edge and corner-sharing ScC5 square pyramids. There are one shorter (2.20 Å) and four longer (2.39 Å) Sc–C bond lengths. Ni2+ is bonded to four equivalent C+2.50- atoms to form NiC4 tetrahedra that share corners with four equivalent CSc5C octahedra, corners with four equivalent NiC4 tetrahedra, and edges with four equivalent NiC4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–C bond lengths are 2.06 Å. There are two inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 5-coordinate geometry to four equivalent Ni2+ and one C+2.50- atom. The C–C bond length is 1.37 Å. In the second C+2.50- site, C+2.50- is bonded to five equivalent Sc3+ and one C+2.50- atom to form CSc5C octahedra that share corners with four equivalent CSc5C octahedra, corners with four equivalent NiC4 tetrahedra, and edges with eight equivalent CSc5C octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1743550
title: Materials Data on NdSiPd2 by Materials Project

description: NdPd2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to ten equivalent Pd and three equivalent Si atoms. There are a spread of Nd–Pd bond distances ranging from 3.01–3.62 Å. There are one shorter (3.08 Å) and two longer (3.10 Å) Nd–Si bond lengths. Pd is bonded in a 12-coordinate geometry to five equivalent Nd, four equivalent Pd, and three equivalent Si atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–3.16 Å. There are a spread of Pd–Si bond distances ranging from 2.53–2.69 Å. Si is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Pd atoms.
DOI: 10.17188/1743551
title: Materials Data on CeGd3 by Materials Project

description: Gd3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Ce atoms to form GdCe4Gd8 cuboctahedra that share corners with twelve equivalent GdCe4Gd8 cuboctahedra, edges with eight equivalent CeGd12 cuboctahedra, edges with sixteen equivalent GdCe4Gd8 cuboctahedra, faces with four equivalent CeGd12 cuboctahedra, and faces with fourteen equivalent GdCe4Gd8 cuboctahedra. All Gd–Gd bond lengths are 3.56 Å. All Gd–Ce bond lengths are 3.56 Å. Ce is bonded to twelve equivalent Gd atoms to form CeGd12 cuboctahedra that share corners with twelve equivalent CeGd12 cuboctahedra, edges with twenty-four equivalent GdCe4Gd8 cuboctahedra, faces with six equivalent CeGd12 cuboctahedra, and faces with twelve equivalent GdCe4Gd8 cuboctahedra.
DOI: 10.17188/1743552
title: Materials Data on KNdF4 by Materials Project

description: KNdF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.78 Å. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.32–2.53 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two equivalent Nd3+ atoms to form distorted FK2Nd2 tetrahedra that share corners with ten FK2Nd2 tetrahedra and an edgeedge with one FKNd3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the third F1- site, F1- is bonded to one K1+ and three equivalent Nd3+ atoms to form FKNd3 tetrahedra that share corners with eight FK2Nd2 tetrahedra and edges with three FKNd3 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom.
DOI: 10.17188/1743553
title: Materials Data on NdAlSi by Materials Project

description: NdAlSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of face and edge-sharing NdAl6Si6 cuboctahedra. All Nd–Al bond lengths are 3.22 Å. All Nd–Si bond lengths are 3.22 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Nd and three equivalent Si atoms. All Al–Si bond lengths are 2.44 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Nd and three equivalent Al atoms.
DOI: 10.17188/1743554
title: Materials Data on Zn2SO6 by Materials Project

description: Zn2SO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.29 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent SO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.12 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom.
DOI: 10.17188/1743555
title: Materials Data on Ce2Y2O7 by Materials Project

description: Ce2Y2O7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.46 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY4 tetrahedra and edges with two equivalent OCe2Y2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with twelve OCe4 tetrahedra and edges with six OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe2Y2 tetrahedra and edges with six OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Y2 tetrahedra.
DOI: 10.17188/1743556
title: Materials Data on Li2YIn by Materials Project

description: Li2YIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent In atoms. All Li–Y bond lengths are 2.97 Å. All Li–In bond lengths are 2.97 Å. Y is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent In atoms. All Y–In bond lengths are 3.43 Å. In is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Y atoms.
DOI: 10.17188/1743557
title: Materials Data on KHo(WO4)2 by Materials Project

description: KHo(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.11 Å. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.30 Å. W6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of W–O bond distances ranging from 1.83–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ho3+, and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, and one W6+ atom.
DOI: 10.17188/1743560
title: Materials Data on CaEu2B2O7 by Materials Project

description: CaEu2B2O7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.88 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.63 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.28–2.83 Å. There are six 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 1.39 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 1.38 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 1.38 Å. In the fourth 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 fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the sixth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Eu3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, three Eu3+, and one B3+ atom. In the third O2- site, O2- is bonded to one Ca2+ and three Eu3+ atoms to form distorted corner-sharing OCaEu3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, three Eu3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, two Eu3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, two Eu3+, and one B3+ atom.
DOI: 10.17188/1743562
title: Materials Data on LiMnO2 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: 10.17188/1743563
title: Materials Data on Na2DyPWO8 by Materials Project

description: Na2DyWPO8 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 2.29–2.97 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.46 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 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 Dy3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Dy3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Dy3+, and one W6+ atom.
DOI: 10.17188/1743564
title: Materials Data on MnH9C4NO6 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: 10.17188/1743565
title: Materials Data on MoOs(PbO3)2 by Materials Project

description: Pb2MoOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.10 Å. Os2+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.97 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent OsO6 octahedra. All Pb–O bond lengths are 2.88 Å. O2- is bonded in a distorted linear geometry to one Mo6+, one Os2+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1743566
title: Materials Data on Li3Fe(Si2O5)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: 10.17188/1743568
title: Materials Data on P(W3O10)4 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: 10.17188/1743571
title: Materials Data on CaAl2F8 by Materials Project

description: CaAl2F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.22–2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form edge-sharing AlF6 octahedra. There are a spread of Al–F bond distances ranging from 1.74–1.95 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form edge-sharing AlF6 octahedra. There is four shorter (1.83 Å) and two longer (1.88 Å) Al–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Ca2+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom.
DOI: 10.17188/1743572
title: Materials Data on Li4Cr3Fe2Sb3O16 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