cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704808
title: Materials Data on SrIn5 by Materials Project

description: SrIn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded in a hexagonal planar geometry to six equivalent In atoms. All Sr–In bond lengths are 3.70 Å. There are two inequivalent In sites. In the first In site, In is bonded to eight In atoms to form a mixture of distorted corner, edge, and face-sharing InIn8 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.20 Å) In–In bond lengths. In the second In site, In is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent In atoms.
DOI: 10.17188/1704809
title: Materials Data on BaTi4AlO7 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: 10.17188/1704810
title: Materials Data on Li3V3(CoO6)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: 10.17188/1704811
title: Materials Data on ErInPt4 by Materials Project

description: ErPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Er–Pt bond lengths are 3.17 Å. Pt1- is bonded to three equivalent Er3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of corner, edge, and face-sharing PtEr3In3Pt6 cuboctahedra. There are three shorter (2.69 Å) and three longer (2.71 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.16 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.
DOI: 10.17188/1704812
title: Materials Data on Fe3O4 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: 10.17188/1704814
title: Materials Data on Al2B3HO8 by Materials Project

description: Al2B3HO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to five O2- atoms to form distorted edge-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.76–1.90 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.40 Å) B–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.
DOI: 10.17188/1704815
title: Materials Data on CaLaVFeO6 by Materials Project

description: CaLaVFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent FeO6 octahedra. All Ca–O bond lengths are 2.76 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 CaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent FeO6 octahedra. All La–O bond lengths are 2.76 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 CaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.93 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 CaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent La3+, one V5+, and one Fe2+ atom.
DOI: 10.17188/1704816
title: Materials Data on CrCl3 by Materials Project

description: CrCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CrCl3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to six Cl1- atoms. There are a spread of Cr–Cl bond distances ranging from 2.16–2.76 Å. In the second Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–Cl bond distances ranging from 2.32–2.37 Å. In the third Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.32 Å) and four longer (2.37 Å) Cr–Cl bond lengths. In the fourth Cr3+ site, Cr3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.27 Å) and two longer (2.40 Å) Cr–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Cr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Cr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.
DOI: 10.17188/1704817
title: Materials Data on K2Na2Sm4Nb2O13 by Materials Project

description: K2Na2Sm4Nb2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.30 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.33 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share a cornercorner with one SmO7 pentagonal bipyramid, an edgeedge with one SmO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.37–2.47 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.59 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with eight ONaSm2Nb tetrahedra and edges with two equivalent OSm4 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, two Sm3+, and one Nb5+ atom to form distorted corner-sharing ONaSm2Nb tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1704818
title: Materials Data on LiVF4 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: 10.17188/1704819
title: Materials Data on Cs3Ti3Te11 by Materials Project

description: Cs3Ti3Te11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Te+1.36- atoms. There are a spread of Cs–Te bond distances ranging from 3.99–4.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.36- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.37 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Te+1.36- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.57 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.74–2.94 Å. In the second Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.79–2.90 Å. In the third Ti4+ site, Ti4+ is bonded to six Te+1.36- atoms to form distorted face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.66–2.94 Å. There are eleven inequivalent Te+1.36- sites. In the first Te+1.36- site, Te+1.36- is bonded in a 8-coordinate geometry to four Cs1+ and two Ti4+ atoms. In the second Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Cs1+ and two Ti4+ atoms. In the third Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the fourth Te+1.36- site, Te+1.36- is bonded in a 4-coordinate geometry to three Cs1+ and one Ti4+ atom. In the fifth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ti4+ atoms. In the sixth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Cs1+ and two Ti4+ atoms. In the seventh Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the eighth Te+1.36- site, Te+1.36- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the ninth Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to four Cs1+ and two Ti4+ atoms. In the tenth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the eleventh Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to three Cs1+ and two Ti4+ atoms.
DOI: 10.17188/1704820
title: Materials Data on Rb4Fe2O5 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: 10.17188/1704821
title: Materials Data on LiMnVO4 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: 10.17188/1704822
title: Materials Data on NaAlCr2(HO4)2 by Materials Project

description: NaCr2Al(HO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent CrO4 tetrahedra, edges with two equivalent AlH2O4 octahedra, and edges with two equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.56–2.80 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent AlH2O4 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Cr–O bond distances ranging from 1.62–1.73 Å. Al3+ is bonded to two equivalent H1+ and four O2- atoms to form AlH2O4 octahedra that share corners with four equivalent CrO4 tetrahedra and edges with two equivalent NaO8 hexagonal bipyramids. Both Al–H bond lengths are 2.00 Å. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one Al3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr5+, and one Al3+ atom.
DOI: 10.17188/1704823
title: Materials Data on Na2SnHg by Materials Project

description: NaHgNaSn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of one NaHg framework and one NaSn framework. In the NaHg framework, Na is bonded to four equivalent Hg atoms to form distorted corner-sharing NaHg4 tetrahedra. All Na–Hg bond lengths are 3.20 Å. Hg is bonded to four equivalent Na atoms to form distorted corner-sharing HgNa4 tetrahedra. In the NaSn framework, Na is bonded to four equivalent Sn atoms to form distorted corner-sharing NaSn4 tetrahedra. All Na–Sn bond lengths are 3.20 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Na atoms.
DOI: 10.17188/1704824
title: Materials Data on Si9Ni25 by Materials Project

description: Ni25Si9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional and consists of one nickel molecule and one Ni8Si3 framework. In the Ni8Si3 framework, there are six inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four Si4- atoms to form a mixture of distorted edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.25–2.59 Å. In the second Ni+1.44+ site, Ni+1.44+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.28 Å. In the third Ni+1.44+ site, Ni+1.44+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.35 Å. In the fourth Ni+1.44+ site, Ni+1.44+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.51 Å) Ni–Si bond lengths. In the fifth Ni+1.44+ site, Ni+1.44+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are two shorter (2.35 Å) and one longer (2.42 Å) Ni–Si bond lengths. In the sixth Ni+1.44+ site, Ni+1.44+ is bonded in a 3-coordinate geometry to four equivalent Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.27–2.76 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to ten Ni+1.44+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Ni+1.44+ atoms. In the third Si4- site, Si4- is bonded in a body-centered cubic geometry to eight Ni+1.44+ atoms.
DOI: 10.17188/1704825
title: Materials Data on MgMnCoS4 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: 10.17188/1704826
title: Materials Data on Ta6Co(CS2)3 by Materials Project

description: Ta6Co(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent CoS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of Ta–C bond distances ranging from 2.22–2.24 Å. There are two shorter (2.51 Å) and one longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.22 Å) and two longer (2.24 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.53 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.34 Å) and four longer (2.35 Å) Co–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Co trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Co trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Co trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Co trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Co2+ atom to form distorted STa3Co trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Co trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–11°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Co2+ atom to form distorted STa3Co trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Co trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–11°.
DOI: 10.17188/1704827
title: Materials Data on Cd3(BO3)2 by Materials Project

description: Cd3(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent CdO5 trigonal bipyramids, and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Cd–O bond distances ranging from 2.30–2.41 Å. In the second Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with five CdO6 octahedra and edges with two equivalent CdO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–76°. There are a spread of Cd–O bond distances ranging from 2.25–2.33 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with three equivalent CdO5 trigonal bipyramids, and edges with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Cd–O bond distances ranging from 2.20–2.46 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the second O2- site, O2- is bonded to three Cd2+ and one B3+ atom to form distorted edge-sharing OCd3B tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one B3+ atom.