cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1706990
title: Materials Data on Li2CoSiO4 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: 10.17188/1706991
title: Materials Data on Ce2MnSi4Pd3 by Materials Project

description: Ce2MnPd3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce3+ is bonded to eight Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with four equivalent MnSi4 tetrahedra, corners with twelve PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with two equivalent MnSi4 tetrahedra, edges with six PdSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. There are four shorter (3.15 Å) and four longer (3.17 Å) Ce–Si bond lengths. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent MnSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Mn–Si bond lengths are 2.49 Å. There are two inequivalent Pd+2.67+ sites. In the first Pd+2.67+ site, Pd+2.67+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.48 Å. In the second Pd+2.67+ site, Pd+2.67+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent MnSi4 tetrahedra. All Pd–Si bond lengths are 2.49 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Mn2+, two equivalent Pd+2.67+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Pd+2.67+, and one Si4- atom.
DOI: 10.17188/1706992
title: Materials Data on LaZn3 by Materials Project

description: LaZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are six shorter (3.12 Å) and six longer (3.33 Å) La–Zn bond lengths. Zn is bonded in a 10-coordinate geometry to four equivalent La and six equivalent Zn atoms. There are four shorter (2.77 Å) and two longer (2.84 Å) Zn–Zn bond lengths.
DOI: 10.17188/1706993
title: Materials Data on CsLa3 by Materials Project

description: CsLa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent La atoms to form CsLa12 cuboctahedra that share corners with twelve equivalent CsLa12 cuboctahedra, edges with twenty-four equivalent LaCs4La8 cuboctahedra, faces with six equivalent CsLa12 cuboctahedra, and faces with twelve equivalent LaCs4La8 cuboctahedra. All Cs–La bond lengths are 3.88 Å. La is bonded to four equivalent Cs and eight equivalent La atoms to form LaCs4La8 cuboctahedra that share corners with twelve equivalent LaCs4La8 cuboctahedra, edges with eight equivalent CsLa12 cuboctahedra, edges with sixteen equivalent LaCs4La8 cuboctahedra, faces with four equivalent CsLa12 cuboctahedra, and faces with fourteen equivalent LaCs4La8 cuboctahedra. All La–La bond lengths are 3.88 Å.
DOI: 10.17188/1706994
title: Materials Data on Th3Co4Sn13 by Materials Project

description: Th3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Th–Co bond lengths are 3.41 Å. There are four shorter (3.36 Å) and eight longer (3.41 Å) Th–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Sn atoms. All Co–Sn bond lengths are 2.63 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Th, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.30 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1706997
title: Materials Data on Rb3RuF12 by Materials Project

description: Rb3RuF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight F atoms to form distorted edge-sharing RbF8 hexagonal bipyramids. There are four shorter (2.96 Å) and four longer (3.01 Å) Rb–F bond lengths. In the second Rb site, Rb is bonded to six F atoms to form edge-sharing RbF6 octahedra. There are a spread of Rb–F bond distances ranging from 2.73–2.93 Å. Ru is bonded in a square co-planar geometry to four equivalent F atoms. All Ru–F bond lengths are 1.90 Å. There are three inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to two Rb and one F atom. The F–F bond length is 1.82 Å. In the second F site, F is bonded in a 2-coordinate geometry to two Rb and one F atom. In the third F site, F is bonded in a distorted single-bond geometry to one Rb and one Ru atom.
DOI: 10.17188/1706999
title: Materials Data on Fe3CoCu2(PO4)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: 10.17188/1707000
title: Materials Data on ZnCr2(SeS)2 by Materials Project

description: Cr2Zn(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent CrSe3S3 octahedra. All Cr–Se bond lengths are 2.53 Å. All Cr–S bond lengths are 2.43 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–S bond lengths are 2.43 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–Se bond lengths are 2.42 Å. Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeZnCr3 tetrahedra. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Zn2+ atom.
DOI: 10.17188/1707001
title: Materials Data on Pu2I2O by Materials Project

description: Pu2OI2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pu2OI2 cluster. Pu is bonded in a distorted linear geometry to one O and one I atom. The Pu–O bond length is 2.02 Å. The Pu–I bond length is 2.85 Å. O is bonded in a linear geometry to two equivalent Pu atoms. I is bonded in a single-bond geometry to one Pu atom.
DOI: 10.17188/1707002
title: Materials Data on La2BeGa2O7 by Materials Project

description: BeLa2Ga2O7 is Esseneite-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All Be–O bond lengths are 1.68 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.00 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with two equivalent BeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ga2 tetrahedra. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent La3+, and one Ga3+ atom.
DOI: 10.17188/1707003
title: Materials Data on Cr2B(PO4)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: 10.17188/1707004
title: Materials Data on Mg(NO6)2 by Materials Project

description: MgO6(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitric acid molecules and two MgO6 ribbons oriented in the (1, 0, 0) direction. In each MgO6 ribbon, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.38 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom.
DOI: 10.17188/1707005
title: Materials Data on Cs3GaCl6 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: 10.17188/1707006
title: Materials Data on LaAl2Cu3 by Materials Project

description: LaCu3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to ten Cu and eight equivalent Al atoms. There are a spread of La–Cu bond distances ranging from 3.03–3.41 Å. All La–Al bond lengths are 3.37 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent La, four equivalent Cu, and four equivalent Al atoms to form distorted CuLa4Al4Cu4 cuboctahedra that share corners with eight equivalent CuLa4Al4Cu4 cuboctahedra, corners with eight equivalent AlLa4Al2Cu6 cuboctahedra, edges with two equivalent CuLa4Al4Cu4 cuboctahedra, edges with eight equivalent AlLa4Al2Cu6 cuboctahedra, faces with two equivalent CuLa4Al4Cu4 cuboctahedra, and faces with eight equivalent AlLa4Al2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.58 Å. All Cu–Al bond lengths are 2.63 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, two equivalent Cu, and four equivalent Al atoms. All Cu–Al bond lengths are 2.61 Å. Al is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted AlLa4Al2Cu6 cuboctahedra that share corners with four equivalent CuLa4Al4Cu4 cuboctahedra, corners with twelve equivalent AlLa4Al2Cu6 cuboctahedra, edges with four equivalent CuLa4Al4Cu4 cuboctahedra, edges with six equivalent AlLa4Al2Cu6 cuboctahedra, faces with four equivalent CuLa4Al4Cu4 cuboctahedra, and faces with six equivalent AlLa4Al2Cu6 cuboctahedra. Both Al–Al bond lengths are 2.69 Å.
DOI: 10.17188/1707007
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1707008
title: Materials Data on IN4 by Materials Project

description: IN4 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of eight nitrogen molecules and two I ribbons oriented in the (1, 0, 0) direction. In each I ribbon, I1- is bonded in a bent 150 degrees geometry to two equivalent I1- atoms. Both I–I bond lengths are 3.04 Å.
DOI: 10.17188/1707010
title: Materials Data on NdCu3Pd2 by Materials Project

description: NdCu3Pd2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent Pd and ten Cu atoms. There are four shorter (3.01 Å) and two longer (3.04 Å) Nd–Pd bond lengths. There are a spread of Nd–Cu bond distances ranging from 3.02–3.27 Å. Pd is bonded to three equivalent Nd, two equivalent Pd, and seven Cu atoms to form a mixture of distorted corner, edge, and face-sharing PdNd3Cu7Pd2 cuboctahedra. There are one shorter (2.70 Å) and one longer (2.75 Å) Pd–Pd bond lengths. There are a spread of Pd–Cu bond distances ranging from 2.57–3.06 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd, four equivalent Pd, and five Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–3.14 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four equivalent Nd, six equivalent Pd, and six equivalent Cu atoms.
DOI: 10.17188/1707011
title: Materials Data on Li4Mn3V(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: 10.17188/1707012
title: Materials Data on Li3CrF6 by Materials Project

description: Li3CrF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent CrF6 octahedra. All Li–F bond lengths are 2.73 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.96 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.91 Å. F1- is bonded in a linear geometry to five Li1+ and one Cr3+ atom.
DOI: 10.17188/1707013
title: Materials Data on Al15Fe9O32 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: 10.17188/1707014
title: Materials Data on Na2NiO3 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: 10.17188/1707015
title: Materials Data on Li4Ti3Co3(TeO8)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: 10.17188/1707017
title: Materials Data on Li7Cr3(SiO6)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: 10.17188/1707018
title: Materials Data on Ca6Cr2HN6 by Materials Project

description: Ca6Cr2N6H crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- and one H1+ atom to form a mixture of edge and corner-sharing CaHN5 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ca–N bond distances ranging from 2.48–2.54 Å. The Ca–H bond length is 2.66 Å. Cr+2.50+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Cr–N bond lengths are 1.81 Å. N3- is bonded to five equivalent Ca2+ and one Cr+2.50+ atom to form distorted NCa5Cr octahedra that share a cornercorner with one HCa6 octahedra, corners with six equivalent NCa5Cr octahedra, edges with two equivalent HCa6 octahedra, and edges with eight equivalent NCa5Cr octahedra. The corner-sharing octahedra tilt angles range from 10–84°. H1+ is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with six equivalent NCa5Cr octahedra and edges with twelve equivalent NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1707020
title: Materials Data on FeAg3 by Materials Project

description: FeAg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Ag atoms to form FeAg12 cuboctahedra that share corners with six equivalent FeAg12 cuboctahedra, corners with twelve equivalent AgFe4Ag8 cuboctahedra, edges with eighteen equivalent AgFe4Ag8 cuboctahedra, faces with eight equivalent FeAg12 cuboctahedra, and faces with twelve equivalent AgFe4Ag8 cuboctahedra. There are six shorter (2.84 Å) and six longer (2.89 Å) Fe–Ag bond lengths. Ag is bonded to four equivalent Fe and eight equivalent Ag atoms to form AgFe4Ag8 cuboctahedra that share corners with four equivalent FeAg12 cuboctahedra, corners with fourteen equivalent AgFe4Ag8 cuboctahedra, edges with six equivalent FeAg12 cuboctahedra, edges with twelve equivalent AgFe4Ag8 cuboctahedra, faces with four equivalent FeAg12 cuboctahedra, and faces with sixteen equivalent AgFe4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.84–2.94 Å.
DOI: 10.17188/1707021
title: Materials Data on Li10Cr(SiO5)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: 10.17188/1707022
title: Materials Data on Ba2MnNiClF7 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: 10.17188/1707023
title: Materials Data on Fe2(PO4)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: 10.17188/1707024
title: Materials Data on Ac2MgPb by Materials Project

description: MgAc2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. All Mg–Ac bond lengths are 3.59 Å. Ac is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Pb atoms. All Ac–Pb bond lengths are 3.59 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1707025
title: Materials Data on MoW3(SeS)4 by Materials Project

description: (WSe2)2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and two WSe2 sheets oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In each WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.