cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749637
title: Materials Data on CaEr2(GeO3)4 by Materials Project

description: Er2CaGe4O12 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.29 Å) and two longer (2.54 Å) Ca–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.20 Å) and two longer (2.45 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.41 Å) Er–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent ErO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ge–O bond distances ranging from 1.72–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Er3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Ge4+ atom.
DOI: 10.17188/1749638
title: Materials Data on RbCu2I3 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: 10.17188/1749639
title: Materials Data on ZnSe2 by Materials Project

description: ZnSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent Se1- atoms to form ZnSe6 octahedra that share corners with twelve equivalent ZnSe6 octahedra and corners with six equivalent SeZn3Se tetrahedra. The corner-sharing octahedral tilt angles are 66°. All Zn–Se bond lengths are 2.68 Å. Se1- is bonded to three equivalent Zn2+ and one Se1- atom to form distorted SeZn3Se tetrahedra that share corners with three equivalent ZnSe6 octahedra and corners with fifteen equivalent SeZn3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. The Se–Se bond length is 2.40 Å.
DOI: 10.17188/1749640
title: Materials Data on CaLaFeBiO6 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: 10.17188/1749641
title: Materials Data on Li3Mn3(PO4)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: 10.17188/1749642
title: Materials Data on CaSbAsO5 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: 10.17188/1749643
title: Materials Data on Y5IrBr9 by Materials Project

description: Y5IrBr9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded to one Ir and five Br atoms to form distorted YIrBr5 octahedra that share corners with three YIr3Br3 octahedra and edges with six YIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Y–Ir bond length is 2.72 Å. There are a spread of Y–Br bond distances ranging from 2.86–3.24 Å. In the second Y site, Y is bonded to six Br atoms to form a mixture of corner and edge-sharing YBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Y–Br bond distances ranging from 2.72–2.93 Å. In the third Y site, Y is bonded to three equivalent Ir and three Br atoms to form a mixture of corner and edge-sharing YIr3Br3 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are one shorter (2.85 Å) and two longer (2.86 Å) Y–Ir bond lengths. There are a spread of Y–Br bond distances ranging from 3.02–3.07 Å. In the fourth Y site, Y is bonded to one Ir and five Br atoms to form YIrBr5 octahedra that share corners with two YIr3Br3 octahedra and edges with six YIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. The Y–Ir bond length is 2.76 Å. There are a spread of Y–Br bond distances ranging from 2.90–3.02 Å. In the fifth Y site, Y is bonded to one Ir and five Br atoms to form distorted YIrBr5 octahedra that share corners with three YIr3Br3 octahedra and edges with six YIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. The Y–Ir bond length is 2.75 Å. There are a spread of Y–Br bond distances ranging from 2.87–3.24 Å. Ir is bonded to six Y atoms to form edge-sharing IrY6 octahedra. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Y atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the seventh Br site, Br is bonded in a water-like geometry to two Y atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the ninth Br site, Br is bonded in an L-shaped geometry to two equivalent Y atoms.
DOI: 10.17188/1749644
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.07 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.11 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.25 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.26 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four Mg and three Si atoms to form distorted edge-sharing SiMg4Si3 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.36–2.58 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.49 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.76 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.44 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.67 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the seventh Si site, Si is bonded to three Mg and four Si atoms to form distorted edge-sharing SiMg3Si4 pentagonal bipyramids. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.
DOI: 10.17188/1749646
title: Materials Data on Ac3Cl by Materials Project

description: Ac3Cl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded in a distorted square co-planar geometry to four equivalent Cl atoms. All Ac–Cl bond lengths are 3.86 Å. Cl is bonded to twelve equivalent Ac atoms to form a mixture of corner and face-sharing ClAc12 cuboctahedra.
DOI: 10.17188/1749647
title: Materials Data on MgTi by Materials Project

description: MgTi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve equivalent TiMg8Ti4 cuboctahedra, edges with six equivalent TiMg8Ti4 cuboctahedra, edges with twelve equivalent MgMg4Ti8 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.01–3.04 Å. Ti is bonded to eight equivalent Mg and four equivalent Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve equivalent MgMg4Ti8 cuboctahedra, edges with six equivalent MgMg4Ti8 cuboctahedra, edges with twelve equivalent TiMg8Ti4 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.03 Å) Ti–Ti bond lengths.
DOI: 10.17188/1749650
title: Materials Data on FeNiS2 by Materials Project

description: FeNiS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent NiS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.30 Å) and four longer (2.31 Å) Fe–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent FeS6 octahedra, edges with six equivalent NiS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.40 Å) and four longer (2.41 Å) Ni–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Fe2+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1749651
title: Materials Data on KVS2O9 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: 10.17188/1749652
title: Materials Data on K2SnN2 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: 10.17188/1749653
title: Materials Data on TiCrAgS4 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: 10.17188/1749654
title: Materials Data on Ti6Al16Ir7 by Materials Project

description: Ti6Ir7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Ir, and eight Al atoms. All Ti–Ti bond lengths are 3.08 Å. All Ti–Ir bond lengths are 3.16 Å. There are four shorter (2.71 Å) and four longer (3.20 Å) Ti–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.49 Å) and four longer (2.66 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ti and three equivalent Ir atoms. In the second Al site, Al is bonded to three equivalent Ti and four Ir atoms to form a mixture of distorted face, edge, and corner-sharing AlTi3Ir4 tetrahedra.
DOI: 10.17188/1749655
title: Materials Data on MnH3C5NO6 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: 10.17188/1749656
title: Materials Data on Tm2SnAu2 by Materials Project

description: Tm2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to six Au and two equivalent Sn atoms. There are three shorter (3.01 Å) and three longer (3.02 Å) Tm–Au bond lengths. Both Tm–Sn bond lengths are 3.10 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six equivalent Tm atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Tm atoms. Sn is bonded in a rectangular see-saw-like geometry to four equivalent Tm atoms.
DOI: 10.17188/1749657
title: Materials Data on Ta2OsRu by Materials Project

description: Ta2OsRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ru atoms. All Ta–Os bond lengths are 2.76 Å. All Ta–Ru bond lengths are 2.76 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1749658
title: Materials Data on NaMo3P3O16 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: 10.17188/1749659
title: Materials Data on K2CoPb(NO2)6 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: 10.17188/1749660
title: Materials Data on LaErTl2 by Materials Project

description: ErLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.36 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.36 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent La atoms.
DOI: 10.17188/1749661
title: Materials Data on LiVF6 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: 10.17188/1749662
title: Materials Data on Cs2PaF7 by Materials Project

description: Cs2PaF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.43 Å. Pa5+ is bonded in a 7-coordinate geometry to nine F1- atoms. There are a spread of Pa–F bond distances ranging from 2.18–2.66 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two equivalent Pa5+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Pa5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Pa5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pa5+ atom.
DOI: 10.17188/1749663
title: Materials Data on LiFeF3 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: 10.17188/1749664
title: Materials Data on Gd6Fe23 by Materials Project

description: Gd6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.85–3.03 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Gd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.51 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to four equivalent Gd and eight Fe atoms to form a mixture of face and corner-sharing FeGd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.57 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Gd and ten Fe atoms. All Fe–Fe bond lengths are 2.89 Å.
DOI: 10.17188/1749665
title: Materials Data on Dy5Ge3 by Materials Project

description: Dy5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Dy–Ge bond lengths are 3.07 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.93–3.45 Å. Ge is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1749666
title: Materials Data on TaTiWC3 by Materials Project

description: TiTaWC3 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent TaC6 octahedra, edges with three equivalent WC6 octahedra, and edges with six equivalent TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.19 Å) and three longer (2.20 Å) Ti–C bond lengths. Ta5+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent TiC6 octahedra, edges with three equivalent WC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.20 Å) and three longer (2.24 Å) Ta–C bond lengths. W3+ is bonded to six C4- atoms to form WC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent TaC6 octahedra, edges with three equivalent TiC6 octahedra, edges with three equivalent TaC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.18 Å) and three longer (2.20 Å) W–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent W3+ atoms to form CTi3W3 octahedra that share corners with six CTa3W3 octahedra and edges with twelve CTi3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to three equivalent Ta5+ and three equivalent W3+ atoms to form a mixture of edge and corner-sharing CTa3W3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent Ta5+ atoms to form a mixture of edge and corner-sharing CTa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1749667
title: Materials Data on Mg3Cr2(Si2O7)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: 10.17188/1749668
title: Materials Data on Na2Mg2As by Materials Project

description: Na2Mg2As crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Na2Mg2As ribbon oriented in the (0, 0, 1) direction. Na is bonded in a linear geometry to one Mg and one As atom. The Na–Mg bond length is 3.33 Å. The Na–As bond length is 2.82 Å. Mg is bonded in a linear geometry to one Na and one Mg atom. The Mg–Mg bond length is 3.25 Å. As is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1749669
title: Materials Data on Er2AgSb3 by Materials Project

description: (ErSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one argentum molecule, one stibium metallicum molecule, and two ErSb clusters. In each ErSb cluster, Er3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Er–Sb bond length is 2.61 Å. Sb+2.33- is bonded in a single-bond geometry to one Er3+ atom.
DOI: 10.17188/1749670
title: Materials Data on ZnCoTeBr2O3 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