cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727463
title: Materials Data on ZnCu2GeTe4 by Materials Project

description: Cu2ZnGeTe4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent ZnTe4 tetrahedra, and corners with four equivalent GeTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent ZnTe4 tetrahedra, and corners with four equivalent GeTe4 tetrahedra. All Cu–Te bond lengths are 2.60 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent GeTe4 tetrahedra and corners with eight CuTe4 tetrahedra. All Zn–Te bond lengths are 2.67 Å. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight CuTe4 tetrahedra. All Ge–Te bond lengths are 2.70 Å. Te2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing TeZnCu2Ge tetrahedra.
DOI: 10.17188/1727464
title: Materials Data on Sr4Fe3ReO12 by Materials Project

description: Sr4ReFe3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent ReO6 octahedra, and faces with six equivalent FeO6 octahedra. All Sr–O bond lengths are 2.82 Å. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.89 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re7+, and one Fe3+ atom.
DOI: 10.17188/1727465
title: Materials Data on B2NCl3 by Materials Project

description: B2NCl3 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four dichloro-[2,4,6-trichloro-3,5-bis(dichloroboranyl)-1,3,5,2,4,6-triazatriborinan-1-yl]borane molecules. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two equivalent Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1727466
title: Materials Data on EuSi2PdAu by Materials Project

description: EuPdAuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu3+ is bonded to eight equivalent Si4- atoms to form EuSi8 hexagonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent AuSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, edges with four equivalent PdSi4 tetrahedra, edges with four equivalent AuSi4 tetrahedra, and faces with four equivalent EuSi8 hexagonal bipyramids. All Eu–Si bond lengths are 3.30 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Pd–Si bond lengths are 2.55 Å. Au3+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Au–Si bond lengths are 2.55 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Eu3+, two equivalent Pd2+, two equivalent Au3+, and one Si4- atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1727467
title: Materials Data on Na2Cu3H8(SeO4)4 by Materials Project

description: Na2Cu3H8(SeO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.69 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.52 Å. In the second Cu2+ site, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.35 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.76 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing ONa2CuSe tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing ONa2CuSe trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one H1+, and one Se4+ atom.
DOI: 10.17188/1727468
title: Materials Data on Lu8In3Co by Materials Project

description: Lu8CoIn3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to one Co and four equivalent In atoms. The Lu–Co bond length is 2.82 Å. There are two shorter (3.20 Å) and two longer (3.72 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 4-coordinate geometry to one Co and four equivalent In atoms. The Lu–Co bond length is 2.75 Å. There are a spread of Lu–In bond distances ranging from 3.03–3.70 Å. In the third Lu site, Lu is bonded to one Co and three equivalent In atoms to form distorted corner-sharing LuIn3Co tetrahedra. The corner-sharing octahedra tilt angles range from 14–47°. The Lu–Co bond length is 2.64 Å. All Lu–In bond lengths are 3.14 Å. In the fourth Lu site, Lu is bonded to six equivalent In atoms to form distorted LuIn6 octahedra that share corners with six equivalent LuIn3Co tetrahedra and faces with two equivalent LuIn6 octahedra. There are three shorter (3.30 Å) and three longer (3.40 Å) Lu–In bond lengths. Co is bonded in a 7-coordinate geometry to seven Lu atoms. In is bonded in a 11-coordinate geometry to eleven Lu atoms.
DOI: 10.17188/1727469
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.12 Å. In the second Mg2+ site, Mg2+ is bonded to four Si4- atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.75–2.93 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.98 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted water-like geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom. The Si–Si bond length is 2.47 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom.
DOI: 10.17188/1727470
title: Materials Data on KC by Materials Project

description: KC1 is Halite, Rock Salt structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K is bonded to six equivalent C atoms to form a mixture of edge and corner-sharing KC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–C bond lengths are 3.09 Å. C is bonded to six equivalent K atoms to form a mixture of edge and corner-sharing CK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1727471
title: Materials Data on K4Rb2Co2O5 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: 10.17188/1727472
title: Materials Data on LiFe2OF5 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: 10.17188/1727473
title: Materials Data on Na(Nb3Se4)2 by Materials Project

description: Na(Nb3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Na–Se bond lengths are 3.28 Å. Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms.
DOI: 10.17188/1727475
title: Materials Data on EuTl(WO4)2 by Materials Project

description: EuTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.84 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted 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 1.83–2.19 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+, one W6+, and one Tl1+ atom.
DOI: 10.17188/1727477
title: Materials Data on LiCoSiO4 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: 10.17188/1727479
title: Materials Data on Zr by Materials Project

description: Zr crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Zr sheet oriented in the (0, 0, 1) direction. Zr is bonded in a hexagonal planar geometry to six equivalent Zr atoms. All Zr–Zr bond lengths are 2.92 Å.
DOI: 10.17188/1727481
title: Materials Data on Li2Ni3SnO8 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: 10.17188/1727482
title: Materials Data on Sr2YTaCu2O7 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: 10.17188/1727483
title: Materials Data on Sr2CrSbO6 by Materials Project

description: Sr2CrSbO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.06 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. All Cr–O bond lengths are 2.03 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Cr3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Cr3+, and one Sb5+ atom.
DOI: 10.17188/1727484
title: Materials Data on KMn2P2HO9 by Materials Project

description: KMn2O(PO4)(HPO4) crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.34 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Mn3+, and one P5+ atom.
DOI: 10.17188/1727485
title: Materials Data on Li(YGe)4 by Materials Project

description: Li(YGe)4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a distorted T-shaped geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.71–3.17 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.04 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.99–3.40 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Y, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Y, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Y, and one Ge atom. The Ge–Ge bond length is 2.68 Å.
DOI: 10.17188/1727486
title: Materials Data on SrLaVFeO6 by Materials Project

description: SrLaVFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.77 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent FeO6 octahedra. All La–O bond lengths are 2.77 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.92 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one V5+, and one Fe2+ atom.
DOI: 10.17188/1727487
title: Materials Data on Li2Fe5F17 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: 10.17188/1727488
title: Materials Data on AlVFe2 by Materials Project

description: Fe2VAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All V–Fe bond lengths are 2.45 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Al atoms. All Fe–Al bond lengths are 2.51 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.