cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717467
title: Materials Data on Ce2(SO6)3 by Materials Project

description: Ce2(SO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.10–2.90 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.89 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Ce atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ce and one O atom. The O–O bond length is 1.32 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ce, one S, and one O atom. In the seventh O site, O is bonded in a water-like geometry to two equivalent Ce atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1717468
title: Materials Data on Li2VBO4 by Materials Project

description: Li2VBO4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There is two shorter (1.90 Å) and two longer (2.01 Å) Li–O bond length. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.97 Å) V–O bond length. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent VO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.51 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi2VB trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form a mixture of edge and corner-sharing OLi2VB trigonal pyramids.
DOI: 10.17188/1717469
title: Materials Data on NaSi by Materials Project

description: NaSi crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Na–Si bond distances ranging from 3.09–3.41 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 3.04–3.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Na and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.45 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Na and three Si atoms. The Si–Si bond length is 2.57 Å.
DOI: 10.17188/1717470
title: Materials Data on Sr2ZnAg by Materials Project

description: Sr2AgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2AgZn ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Ag and one Zn atom. The Sr–Ag bond length is 3.18 Å. The Sr–Zn bond length is 3.55 Å. Ag is bonded in a linear geometry to two equivalent Sr atoms. Zn is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1717471
title: Materials Data on MgGa by Materials Project

description: MgGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to seven equivalent Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.93–3.03 Å. Ga is bonded in a 9-coordinate geometry to seven equivalent Mg atoms.
DOI: 10.17188/1717472
title: Materials Data on Sr2NiClO3 by Materials Project

description: Sr2NiO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.56 Å. There are four shorter (3.01 Å) and one longer (3.47 Å) Sr–Cl bond lengths. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There is one shorter (1.95 Å) and four longer (1.98 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Ni3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ni3+ atom to form distorted OSr5Ni octahedra that share corners with sixteen OSr4Ni2 octahedra, edges with eight equivalent OSr5Ni octahedra, and faces with four equivalent OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. Cl1- is bonded in a 4-coordinate geometry to five equivalent Sr2+ atoms.
DOI: 10.17188/1717473
title: Materials Data on Li8Mn7Fe(BO3)8 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: 10.17188/1717474
title: Materials Data on Sm3Mg2VS8 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: 10.17188/1717475
title: Materials Data on Cs2FeHF5 by Materials Project

description: (Cs2FeF5)2H2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four dihydrogen molecules and one Cs2FeF5 framework. In the Cs2FeF5 framework, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.50 Å. Fe2+ is bonded in a trigonal bipyramidal geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.89–1.93 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Fe2+ atom.
DOI: 10.17188/1717476
title: Materials Data on GdBr by Materials Project

description: GdBr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two GdBr sheets oriented in the (0, 0, 1) direction. Gd is bonded in a 3-coordinate geometry to three equivalent Br atoms. All Gd–Br bond lengths are 2.96 Å. Br is bonded in a 3-coordinate geometry to three equivalent Gd atoms.
DOI: 10.17188/1717477
title: Materials Data on YMoC2 by Materials Project

description: YMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to seven C4- atoms to form distorted YC7 pentagonal bipyramids that share corners with four equivalent YC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent YC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent YC7 pentagonal bipyramids. There are a spread of Y–C bond distances ranging from 2.45–2.62 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent YC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent YC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.04–2.28 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Y3+ and two equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CY4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. In the second C4- site, C4- is bonded to three equivalent Y3+ and three equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CY3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 10–60°.
DOI: 10.17188/1717478
title: Materials Data on Lu2S3 by Materials Project

description: Lu2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing LuS5 trigonal bipyramids. There are a spread of Lu–S bond distances ranging from 2.57–2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Lu3+ atoms. In the second S2- site, S2- is bonded in a see-saw-like geometry to four equivalent Lu3+ atoms.
DOI: 10.17188/1717480
title: Materials Data on K2NdCuI6 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: 10.17188/1717483
title: Materials Data on V2O5 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: 10.17188/1717484
title: Materials Data on RbAlP2(HO4)2 by Materials Project

description: RbAl(PO3(OH))2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.07 Å) and six longer (3.38 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 2.92 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.91 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.95 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1717485
title: Materials Data on Sr2UCdO6 by Materials Project

description: Sr2CdUO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.16 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are four shorter (2.09 Å) and two longer (2.10 Å) U–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Cd–O bond distances ranging from 2.32–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one U6+, and one Cd2+ atom to form distorted corner-sharing OSr2UCd tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one U6+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one U6+, and one Cd2+ atom.
DOI: 10.17188/1717486
title: Materials Data on LiMn2P3O10 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: 10.17188/1717488
title: Materials Data on NiH12S2(NO5)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: 10.17188/1717489
title: Materials Data on InCuS2 by Materials Project

description: CuInS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.36 Å) Cu–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.56 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent In3+ atoms to form corner-sharing SIn3Cu tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cu1+ and one In3+ atom to form corner-sharing SInCu3 tetrahedra.
DOI: 10.17188/1717490
title: Materials Data on Rb2Cd2(SO4)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: 10.17188/1717492
title: Materials Data on RbMg6V by Materials Project

description: RbMg6V crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two equivalent Rb and twelve Mg atoms. Both Rb–Rb bond lengths are 3.29 Å. There are a spread of Rb–Mg bond distances ranging from 3.74–4.03 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of corner and face-sharing MgRb2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.38 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of corner and face-sharing MgRb2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.38 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent V atoms. Both Mg–V bond lengths are 2.84 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent V atoms. Both Mg–Mg bond lengths are 3.38 Å. Both Mg–V bond lengths are 2.84 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent V atoms. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–V bond lengths are 2.81 Å. In the sixth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of corner and face-sharing MgRb2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.32 Å. V is bonded in a body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1717493
title: Materials Data on BaFe2(SeO3)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: 10.17188/1717494
title: Materials Data on LiNd(MoO4)2 by Materials Project

description: LiNd(MoO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.12 Å) Li–O bond lengths. Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.85 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one Mo6+ atom.
DOI: 10.17188/1717495
title: Materials Data on LaAg5 by Materials Project

description: LaAg5 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to thirteen Ag atoms. There are a spread of La–Ag bond distances ranging from 3.25–3.63 Å. There are four inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form distorted AgAg12 cuboctahedra that share corners with twelve equivalent AgLa3Ag9 cuboctahedra, edges with six equivalent AgAg12 cuboctahedra, and faces with twenty AgLa6Ag6 cuboctahedra. There are six shorter (2.77 Å) and six longer (3.31 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to six equivalent La and six equivalent Ag atoms to form AgLa6Ag6 cuboctahedra that share corners with twelve equivalent AgLa3Ag9 cuboctahedra, edges with six equivalent AgLa6Ag6 cuboctahedra, and faces with twenty AgAg12 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å. In the third Ag site, Ag is bonded to three equivalent La and nine Ag atoms to form distorted AgLa3Ag9 cuboctahedra that share corners with eighteen AgAg12 cuboctahedra, edges with six equivalent AgLa3Ag9 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.77–3.32 Å. In the fourth Ag site, Ag is bonded in a distorted single-bond geometry to one La and fifteen Ag atoms. All Ag–Ag bond lengths are 3.41 Å.
DOI: 10.17188/1717496
title: Materials Data on LiBi2Pd by Materials Project

description: LiPdBi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPdBi2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Bi atoms. Both Li–Bi bond lengths are 2.78 Å. Pd is bonded in a linear geometry to two equivalent Bi atoms. Both Pd–Bi bond lengths are 2.52 Å. Bi is bonded in a linear geometry to one Li and one Pd atom.
DOI: 10.17188/1717498
title: Materials Data on NdDyFe14C by Materials Project

description: DyNdFe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to one Dy, two equivalent Nd, sixteen Fe, and one C atom. The Dy–Dy bond length is 3.64 Å. Both Dy–Nd bond lengths are 3.66 Å. There are a spread of Dy–Fe bond distances ranging from 2.98–3.34 Å. The Dy–C bond length is 2.81 Å. Nd is bonded in a 6-coordinate geometry to two equivalent Dy and sixteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 2.99–3.27 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a water-like geometry to two equivalent Nd, four Fe, and two equivalent C atoms. There are two shorter (2.52 Å) and two longer (2.82 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.02 Å. In the second Fe site, Fe is bonded to one Dy, one Nd, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeNdDyFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.63 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Dy, one Nd, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.76 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, two equivalent Nd, and eight Fe atoms to form a mixture of corner and face-sharing FeNd2Dy2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.51 Å. In the fifth Fe site, Fe is bonded to two equivalent Dy, one Nd, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeNdDy2Fe9 cuboctahedra. There are one shorter (2.39 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to one Dy, one Nd, seven Fe, and one C atom. The Fe–C bond length is 2.00 Å. C is bonded in a 6-coordinate geometry to one Dy and six Fe atoms.