cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757432
title: Materials Data on VCu3HgSe4 by Materials Project

description: VCu3HgSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. V3+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.34 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent VSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.81 Å. Se2- is bonded to one V3+, three equivalent Cu1+, and one Hg2+ atom to form a mixture of distorted edge and corner-sharing SeVCu3Hg trigonal bipyramids.
DOI: 10.17188/1757433
title: Materials Data on Ti4Si2O17 by Materials Project

description: (Ti2SiO7)4(O2)3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional and consists of twelve water molecules and one Ti2SiO7 framework. In the Ti2SiO7 framework, there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.19 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the seventh O site, O is bonded in a linear geometry to two Ti atoms.
DOI: 10.17188/1757434
title: Materials Data on KLi2FeO3 by Materials Project

description: KLi2FeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.89 Å. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) Li–O bond lengths. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.95 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Li1+, and two equivalent Fe3+ atoms to form edge-sharing OK2Li2Fe2 octahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Li1+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Fe3+ atom.
DOI: 10.17188/1757435
title: Materials Data on MgGaH5 by Materials Project

description: MgGaH5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with two equivalent MgH6 octahedra and corners with four equivalent GaH4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mg–H bond distances ranging from 1.82–2.05 Å. Ga3+ is bonded to four H1- atoms to form GaH4 tetrahedra that share corners with four equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Ga–H bond distances ranging from 1.59–1.61 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ga3+ atom. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ga3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Mg2+ atoms. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ga3+ atom.
DOI: 10.17188/1757436
title: Materials Data on UIrPt4 by Materials Project

description: UPt4Ir is beta-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U4+ is bonded in a 12-coordinate geometry to twelve equivalent Pt2- atoms. All U–Pt bond lengths are 3.09 Å. Ir4+ is bonded in a 12-coordinate geometry to twelve equivalent Pt2- atoms. All Ir–Pt bond lengths are 3.09 Å. Pt2- is bonded to three equivalent U4+, three equivalent Ir4+, and six equivalent Pt2- atoms to form a mixture of edge, corner, and face-sharing PtU3Ir3Pt6 cuboctahedra. There are three shorter (2.63 Å) and three longer (2.65 Å) Pt–Pt bond lengths.
DOI: 10.17188/1757437
title: Materials Data on LiFePO4 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: 10.17188/1757438
title: Materials Data on Li3RhN2 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: 10.17188/1757439
title: Materials Data on Tb3Ge13Ir4 by Materials Project

description: Tb3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Tb–Ir bond lengths are 3.20 Å. There are eight shorter (3.14 Å) and four longer (3.25 Å) Tb–Ge bond lengths. Ir is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Tb, two equivalent Ir, and two Ge atoms. There are one shorter (2.65 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1757440
title: Materials Data on Li2MgGe by Materials Project

description: Li2MgGe crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Li–Mg bond lengths are 2.79 Å. In the second Li site, Li is bonded to four equivalent Ge atoms to form distorted corner-sharing LiGe4 tetrahedra. All Li–Ge bond lengths are 2.79 Å. Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Mg–Ge bond lengths are 2.79 Å. Ge is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1757441
title: Materials Data on CsNpO3 by Materials Project

description: CsNpO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent NpO6 octahedra. All Cs–O bond lengths are 3.10 Å. Np5+ is bonded to six equivalent O2- atoms to form NpO6 octahedra that share corners with six equivalent NpO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Np–O bond lengths are 2.20 Å. O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Np5+ atoms.
DOI: 10.17188/1757442
title: Materials Data on Sr3Nb2ZnO9 by Materials Project

description: Sr3Nb2ZnO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent ZnO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.87 Å) and six longer (2.88 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with five equivalent NbO6 octahedra. There are nine shorter (2.88 Å) and three longer (2.89 Å) Sr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent ZnO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.94 Å) and three longer (2.09 Å) Nb–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1757443
title: Materials Data on Co4(MoO4)3 by Materials Project

description: Co4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–66°. There are a spread of Mo–O bond distances ranging from 1.83–1.90 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra and corners with three equivalent CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Mo–O bond distances ranging from 1.80–1.85 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent CoO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 2.09–2.21 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two Co2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Co2+ atoms.
DOI: 10.17188/1757445
title: Materials Data on Li32Mn13Cr3O48 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: 10.17188/1757446
title: Materials Data on MgBe3 by Materials Project

description: MgBe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve equivalent Be atoms. There are six shorter (2.63 Å) and six longer (2.75 Å) Mg–Be bond lengths. Be is bonded in a 10-coordinate geometry to four equivalent Mg and six equivalent Be atoms. There are two shorter (2.16 Å) and four longer (2.20 Å) Be–Be bond lengths.
DOI: 10.17188/1757447
title: Materials Data on YFeNi4 by Materials Project

description: YFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Y–Fe bond lengths are 2.86 Å. There are three shorter (2.86 Å) and twelve longer (3.16 Å) Y–Ni bond lengths. Fe is bonded to three equivalent Y and nine Ni atoms to form distorted FeY3Ni9 cuboctahedra that share corners with twenty-one NiY3Fe3Ni6 cuboctahedra, edges with six equivalent FeY3Ni9 cuboctahedra, faces with two equivalent FeY3Ni9 cuboctahedra, and faces with twenty-one NiY3Fe3Ni6 cuboctahedra. There are six shorter (2.43 Å) and three longer (2.86 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Y, three equivalent Fe, and six equivalent Ni atoms to form distorted NiY3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeY3Ni9 cuboctahedra, corners with twelve equivalent NiY4Fe2Ni6 cuboctahedra, edges with six equivalent NiY3Fe3Ni6 cuboctahedra, faces with three equivalent FeY3Ni9 cuboctahedra, and faces with twenty NiY3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the second Ni site, Ni is bonded to four equivalent Y, two equivalent Fe, and six Ni atoms to form NiY4Fe2Ni6 cuboctahedra that share corners with four equivalent FeY3Ni9 cuboctahedra, corners with twenty NiY3Fe3Ni6 cuboctahedra, edges with ten equivalent NiY4Fe2Ni6 cuboctahedra, faces with six equivalent FeY3Ni9 cuboctahedra, and faces with sixteen NiY3Fe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths.
DOI: 10.17188/1757448
title: Materials Data on Cu3TePbO8 by Materials Project

description: Cu3PbTeO8 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.49 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with two equivalent TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.50 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.92 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.74 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent CuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu2+, one Pb4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+, one Pb4+, and one Te6+ atom.
DOI: 10.17188/1757449
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.98 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.15 Å. In the third 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 2.73–2.94 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.67 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.55 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1757450
title: Materials Data on Rb(CrS2)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: 10.17188/1757451
title: Materials Data on Li3MnCoO5 by Materials Project

description: Li3MnCoO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.07 Å) and four longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.70 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.20 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.87–2.07 Å. Co4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn3+ atoms to form OLi3Mn3 octahedra that share corners with three OLi4Co2 octahedra and edges with five equivalent OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form distorted OLi4Co2 octahedra that share corners with four OLi3Mn3 octahedra and edges with seven OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.
DOI: 10.17188/1757452
title: Materials Data on Li2Co3(P2O7)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