cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691285
title: Materials Data on GdAg(WO4)2 by Materials Project

description: AgGdW2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.61 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one W6+, and one Ag1+ atom.
DOI: 10.17188/1691286
title: Materials Data on MnFeP by Materials Project

description: FeMnP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Mn–P bond distances ranging from 2.40–2.50 Å. Fe is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.23 Å. P is bonded in a 9-coordinate geometry to five equivalent Mn and four equivalent Fe atoms.
DOI: 10.17188/1691288
title: Materials Data on MgFeP2O7 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: 10.17188/1691289
title: Materials Data on Fe6O5F7 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: 10.17188/1691290
title: Materials Data on Dy4Ni by Materials Project

description: Dy4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Dy4Ni clusters. Dy is bonded in a single-bond geometry to one Ni atom. The Dy–Ni bond length is 2.52 Å. Ni is bonded in a tetrahedral geometry to four equivalent Dy atoms.
DOI: 10.17188/1691291
title: Materials Data on BaSrYCu3PbO7 by Materials Project

description: PbBaSrYCu3O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.99 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.71–2.85 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.36 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.86 Å) Cu–O bond length. In the third Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.62 Å) Cu–O bond lengths. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.22–3.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted corner and edge-sharing OBa4CuPb octahedra. The corner-sharing octahedral tilt angles are 23°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu+1.67+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1691292
title: Materials Data on Ce5AgSn3 by Materials Project

description: Ce5AgSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ag and five equivalent Sn atoms. Both Ce–Ag bond lengths are 3.18 Å. There are a spread of Ce–Sn bond distances ranging from 3.21–3.38 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Ce–Sn bond lengths are 3.44 Å. Ag is bonded to six equivalent Ce atoms to form distorted face-sharing AgCe6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1691293
title: Materials Data on U(WC)2 by Materials Project

description: U(WC)2 crystallizes in the tetragonal I4/m space group. The structure is two-dimensional and consists of two U(WC)2 sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a distorted linear geometry to two equivalent C4- atoms. Both U–C bond lengths are 2.51 Å. W2+ is bonded in an L-shaped geometry to two equivalent C4- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) W–C bond length. C4- is bonded in a T-shaped geometry to one U4+ and two equivalent W2+ atoms.
DOI: 10.17188/1691294
title: Materials Data on LiCrSiO4 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: 10.17188/1691295
title: Materials Data on TlCoO3 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: 10.17188/1691296
title: Materials Data on Fe3O5F 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: 10.17188/1691297
title: Materials Data on TbWClO4 by Materials Project

description: TbWO4Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.32 Å) and two longer (2.69 Å) Tb–O bond lengths. There are one shorter (2.74 Å) and one longer (2.77 Å) Tb–Cl bond lengths. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and one W6+ atom. Cl1- is bonded in a distorted water-like geometry to two equivalent Tb3+ atoms.
DOI: 10.17188/1691298
title: Materials Data on Cs6Si2NiO8 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: 10.17188/1691299
title: Materials Data on Ba(DySe2)2 by Materials Project

description: Ba(DySe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.54 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Dy–Se bond distances ranging from 2.84–2.91 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Dy–Se bond distances ranging from 2.84–2.93 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Dy3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Dy3 trigonal bipyramids.
DOI: 10.17188/1691300
title: Materials Data on Na2CrCoF7 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: 10.17188/1691301
title: Materials Data on ZrReSi2 by Materials Project

description: ZrReSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.96 Å. In the second Zr4+ site, Zr4+ is bonded to seven Si4- atoms to form ZrSi7 pentagonal bipyramids that share corners with two equivalent ReSi6 octahedra, corners with two equivalent ZrSi7 pentagonal bipyramids, edges with three equivalent ZrSi7 pentagonal bipyramids, and faces with two equivalent ReSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Zr–Si bond distances ranging from 2.79–2.92 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.66 Å. In the second Re4+ site, Re4+ is bonded to six Si4- atoms to form distorted ReSi6 octahedra that share corners with two equivalent ZrSi7 pentagonal bipyramids, edges with two equivalent ReSi6 octahedra, and faces with two equivalent ZrSi7 pentagonal bipyramids. There are a spread of Re–Si bond distances ranging from 2.54–2.57 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Zr4+, two equivalent Re4+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to four equivalent Zr4+, two equivalent Re4+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr4+ and four Re4+ atoms. In the fourth Si4- site, Si4- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and four Re4+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, three Re4+, and one Si4- atom. The Si–Si bond length is 2.36 Å.
DOI: 10.17188/1691302
title: Materials Data on Sm2Si3Ge by Materials Project

description: Sm2GeSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Ge and eight Si atoms to form a mixture of edge and face-sharing SmSi8Ge4 cuboctahedra. All Sm–Ge bond lengths are 3.14 Å. There are a spread of Sm–Si bond distances ranging from 3.14–3.40 Å. In the second Sm site, Sm is bonded to two equivalent Ge and ten Si atoms to form a mixture of edge and face-sharing SmSi10Ge2 cuboctahedra. Both Sm–Ge bond lengths are 3.31 Å. There are a spread of Sm–Si bond distances ranging from 3.09–3.17 Å. Ge is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are two shorter (2.48 Å) and one longer (2.57 Å) Ge–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Sm, one Ge, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Sm and three Si atoms. The Si–Si bond length is 2.41 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to six Sm, two equivalent Ge, and one Si atom.
DOI: 10.17188/1691303
title: Materials Data on LiVSiO4 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: 10.17188/1691304
title: Materials Data on TaMnO4 by Materials Project

description: TaMnO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent MnO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Mn3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1691305
title: Materials Data on Li2MnCo3O8 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: 10.17188/1691306
title: Materials Data on K2SO4 by Materials Project

description: K2SO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.41 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.68–2.81 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S6+ atom.
DOI: 10.17188/1691307
title: Materials Data on Tb3RuO7 by Materials Project

description: Tb3RuO7 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 (2.65 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 RuO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Tb–O bond distances ranging from 2.22–2.50 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. All Ru–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ru5+ 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 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ru5+ atoms.
DOI: 10.17188/1691308
title: Materials Data on Cs2TlBiCl6 by Materials Project

description: Cs2TlBiCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent TlCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All Cs–Cl bond lengths are 4.10 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.07 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.72 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one Bi3+ atom.
DOI: 10.17188/1691309
title: Materials Data on CdCuP2O7 by Materials Project

description: CdCuP2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.53 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.16–2.58 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1691310
title: Materials Data on Dy2FeSi2 by Materials Project

description: Dy2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Dy–Si bond distances ranging from 2.89–3.23 Å. In the second Dy3+ site, Dy3+ is bonded to six Si4- atoms to form distorted DySi6 pentagonal pyramids that share corners with four equivalent DySi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent DySi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one DySi6 pentagonal pyramid. There are a spread of Dy–Si bond distances ranging from 2.84–3.18 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent DySi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent DySi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.33–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Dy3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.86 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Dy3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.52 Å.