cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709840
title: Materials Data on V2Bi4O11 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: 10.17188/1709841
title: Materials Data on FeOF 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: 10.17188/1709842
title: Materials Data on Mn4Bi3NO15 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: 10.17188/1709843
title: Materials Data on TlV3Cu5O13 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: 10.17188/1709844
title: Materials Data on Li2Si4Ni4O13 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: 10.17188/1709845
title: Materials Data on Al3Au by Materials Project

description: AuAl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve Al atoms to form a mixture of corner, edge, and face-sharing AuAl12 cuboctahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Au atoms to form a mixture of distorted corner and edge-sharing AlAu4 cuboctahedra. In the second Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Au atoms.
DOI: 10.17188/1709846
title: Materials Data on Ba 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: 10.17188/1709847
title: Materials Data on Cd(FeO2)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: 10.17188/1709848
title: Materials Data on Li3InBr6 by Materials Project

description: Li3InBr6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Br1- atoms to form distorted LiBr6 octahedra that share corners with three equivalent InBr6 octahedra, corners with six equivalent LiBr6 octahedra, edges with three equivalent LiBr6 octahedra, and a faceface with one InBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are three shorter (2.68 Å) and three longer (3.01 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share corners with twelve equivalent LiBr6 octahedra and edges with three equivalent InBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. All Li–Br bond lengths are 2.81 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with three equivalent LiBr6 octahedra, and faces with two equivalent LiBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. All In–Br bond lengths are 2.72 Å. Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.
DOI: 10.17188/1709849
title: Materials Data on LiFe5O5F 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: 10.17188/1709850
title: Materials Data on GdGe2 by Materials Project

description: GdGe2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted hexagonal planar geometry to six Ge atoms. There are three shorter (3.02 Å) and three longer (3.03 Å) Gd–Ge bond lengths. In the second Gd site, Gd is bonded in a 8-coordinate geometry to two equivalent Gd and six Ge atoms. Both Gd–Gd bond lengths are 3.03 Å. There are a spread of Gd–Ge bond distances ranging from 3.01–3.07 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to three Gd and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to three Gd and three Ge atoms. There are two shorter (2.67 Å) and one longer (2.93 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to three Gd and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to three Gd and three Ge atoms. The Ge–Ge bond length is 2.90 Å.
DOI: 10.17188/1709851
title: Materials Data on Cr4CuNiSe8 by Materials Project

description: Cr4NiCuSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent NiSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. All Cr–Se bond lengths are 2.52 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–Se bond lengths are 2.32 Å. Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.38 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SeCr3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ni2+ atom.
DOI: 10.17188/1709853
title: Materials Data on YbSiPd by Materials Project

description: YbPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 5-coordinate geometry to six equivalent Si4- atoms. There are a spread of Yb–Si bond distances ranging from 3.03–3.30 Å. Pd2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.52–2.57 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Yb2+ and four equivalent Pd2+ atoms.
DOI: 10.17188/1709854
title: Materials Data on CaMg3(CO)6 by Materials Project

description: (Mg)3Ca(CO)2(C)2(CO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one calcium,methanolate molecule; two carbon dioxide molecules; three magnesium molecules; and two methane molecules.
DOI: 10.17188/1709855
title: Materials Data on Nd2CdAs2O by Materials Project

description: Nd2CdAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2CdAs2O ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a distorted single-bond geometry to one As3- and one O2- atom. The Nd–As bond length is 3.09 Å. The Nd–O bond length is 2.10 Å. Cd2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cd–As bond lengths are 2.54 Å. As3- is bonded in a linear geometry to one Nd3+ and one Cd2+ atom. O2- is bonded in a linear geometry to two equivalent Nd3+ atoms.
DOI: 10.17188/1709856
title: Materials Data on Nb3Pb3N5 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: 10.17188/1709859
title: Materials Data on LiFe2(BO3)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: 10.17188/1709860
title: Materials Data on ScCoNiSn by Materials Project

description: ScCoNiSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to four equivalent Co, four equivalent Ni, and six equivalent Sn atoms. All Sc–Co bond lengths are 2.70 Å. All Sc–Ni bond lengths are 2.70 Å. All Sc–Sn bond lengths are 3.12 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Sn atoms. All Co–Sn bond lengths are 2.70 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.70 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Sc, four equivalent Co, and four equivalent Ni atoms.
DOI: 10.17188/1709861
title: Materials Data on MnPbO3 by Materials Project

description: MnPbO3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the third O2- site, O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.
DOI: 10.17188/1709862
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Fe–O bond distances ranging from 2.03–2.34 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are two shorter (2.07 Å) and four longer (2.08 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are two shorter (2.12 Å) and four longer (2.14 Å) Fe–O bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.
DOI: 10.17188/1709863
title: Materials Data on SrCa3Mn4O11 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: 10.17188/1709864
title: Materials Data on Mn4SnN4 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: 10.17188/1709865
title: Materials Data on PuVO3 by Materials Project

description: PuVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.28–2.74 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of V–O bond distances ranging from 2.05–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pu3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded to two equivalent Pu3+ and two equivalent V3+ atoms to form distorted corner-sharing OPu2V2 trigonal pyramids.
DOI: 10.17188/1709866
title: Materials Data on Dy(SiIr)2 by Materials Project

description: DyIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.14 Å) and four longer (3.25 Å) Dy–Ir bond lengths. There are four shorter (3.16 Å) and four longer (3.18 Å) Dy–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Dy and four equivalent Si atoms to form distorted IrDy4Si4 tetrahedra that share corners with twelve equivalent SiDy4Ir4 tetrahedra, edges with two equivalent SiDy4Ir4 tetrahedra, edges with four equivalent IrDy4Si4 tetrahedra, and faces with four equivalent IrDy4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Dy and five Si atoms. There are one shorter (2.37 Å) and four longer (2.42 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Dy and four equivalent Ir atoms to form distorted SiDy4Ir4 tetrahedra that share corners with twelve equivalent IrDy4Si4 tetrahedra, edges with two equivalent IrDy4Si4 tetrahedra, edges with four equivalent SiDy4Ir4 tetrahedra, and faces with four equivalent SiDy4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy and five Ir atoms.
DOI: 10.17188/1709867
title: Materials Data on Li8Fe3Ni7O20 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: 10.17188/1709868
title: Materials Data on Li2Mn(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: 10.17188/1709869
title: Materials Data on LiCoO2 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: 10.17188/1709870
title: Materials Data on MgMnSiO5 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: 10.17188/1709871
title: Materials Data on SbTe2 by Materials Project

description: SbTe2 is Calaverite structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one SbTe2 sheet oriented in the (0, 0, 1) direction. Sb2- is bonded to six Te1+ atoms to form edge-sharing SbTe6 octahedra. There are a spread of Sb–Te bond distances ranging from 3.11–3.13 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted T-shaped geometry to three equivalent Sb2- atoms. In the second Te1+ site, Te1+ is bonded in a distorted T-shaped geometry to three equivalent Sb2- atoms.
DOI: 10.17188/1709873
title: Materials Data on LiMn2(PO4)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: 10.17188/1709874
title: Materials Data on ZrTiC2 by Materials Project

description: ZrTiC2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with four equivalent ZrC6 octahedra, and edges with eight equivalent TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.28 Å) Zr–C bond lengths. Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with four equivalent TiC6 octahedra, and edges with eight equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.28 Å) Ti–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Zr4+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing CZr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to two equivalent Zr4+ and four equivalent Ti4+ atoms to form CZr2Ti4 octahedra that share corners with six equivalent CZr2Ti4 octahedra and edges with twelve CZr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709875
title: Materials Data on AlSb3Pb4O13 by Materials Project

description: AlPb4Sb3O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–43°. There is three shorter (1.97 Å) and three longer (2.00 Å) Al–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.66 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent AlO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.34–2.69 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two equivalent Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two equivalent Pb2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1709876
title: Materials Data on Yb2Ru by Materials Project

description: Yb2Ru crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Yb2Ru sheet oriented in the (0, 0, 1) direction. Yb is bonded in a 4-coordinate geometry to four equivalent Ru atoms. All Yb–Ru bond lengths are 2.87 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.