cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710809
title: Materials Data on Cs7(InAs2)3 by Materials Project

description: Cs7(InAs2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.67–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.51–3.91 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.64–4.09 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.11 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.67–4.05 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.72–3.94 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.22 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.89–2.94 Å. In the second In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.87–2.97 Å. In the third In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.90–2.96 Å. There are six inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to three Cs1+ and four As+2.67- atoms. There are a spread of As–As bond distances ranging from 2.38–2.56 Å. In the second As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to seven Cs1+ and one As+2.67- atom. In the third As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to six Cs1+, two In3+, and one As+2.67- atom. In the fourth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one As+2.67- atom. In the fifth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to five Cs1+, two In3+, and one As+2.67- atom. In the sixth As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to six Cs1+ and three In3+ atoms.
DOI: 10.17188/1710810
title: Materials Data on Li6FeCo3(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: 10.17188/1710811
title: Materials Data on Mo2W2C3 by Materials Project

description: W2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W2+ is bonded to five C4- atoms to form a mixture of distorted edge and corner-sharing WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.14–2.19 Å. Mo4+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Mo–C bond distances ranging from 2.15–2.22 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent W2+ and two equivalent Mo4+ atoms to form CMo2W4 octahedra that share corners with twelve equivalent CMo3W3 octahedra, edges with two equivalent CMo2W4 octahedra, and faces with two equivalent CMo3W3 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. In the second C4- site, C4- is bonded to three equivalent W2+ and three equivalent Mo4+ atoms to form CMo3W3 octahedra that share corners with six equivalent CMo2W4 octahedra, edges with six equivalent CMo3W3 octahedra, and a faceface with one CMo2W4 octahedra. The corner-sharing octahedra tilt angles range from 46–47°.
DOI: 10.17188/1710812
title: Materials Data on LiNi2P5O16 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: 10.17188/1710813
title: Materials Data on NdFeGe2O7 by Materials Project

description: NdFeGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.76 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent FeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Fe3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Fe3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Ge4+ atoms.
DOI: 10.17188/1710814
title: Materials Data on Rb2CeCuCl6 by Materials Project

description: Rb2CeCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent CeCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.75 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.75 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CeCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Ce3+, and one Cu1+ atom.
DOI: 10.17188/1710815
title: Materials Data on Y2Mg by Materials Project

description: MgY2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to four equivalent Mg and six Y atoms. All Mg–Mg bond lengths are 3.48 Å. There are a spread of Mg–Y bond distances ranging from 3.36–3.39 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form distorted YY8Mg4 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.49–3.72 Å. In the second Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of distorted face, edge, and corner-sharing YY10Mg2 cuboctahedra. There are two shorter (3.49 Å) and two longer (3.72 Å) Y–Y bond lengths.
DOI: 10.17188/1710817
title: Materials Data on Li8Ti6Mn7O30 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: 10.17188/1710819
title: Materials Data on Ba(SeO3)2 by Materials Project

description: Ba(SeO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.71 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.52 Å) Se–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Se5+, and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Se5+, and one O2- atom. The O–O bond length is 1.41 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Se5+ atom.
DOI: 10.17188/1710820
title: Materials Data on Cr4CoNiS8 by Materials Project

description: Cr4CoNiS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.39 Å) Cr–S bond lengths. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.20 Å. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–S bond lengths are 2.20 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ni2+ atom.
DOI: 10.17188/1710821
title: Materials Data on Si by Materials Project

description: Si crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Si is bonded to four equivalent Si atoms to form a mixture of distorted edge and corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.38 Å.
DOI: 10.17188/1710822
title: Materials Data on Mg2Ga2S5 by Materials Project

description: Mg2Ga2S5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg2Ga2S5 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent MgS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent MgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.54 Å) and three longer (2.64 Å) Mg–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent MgS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.20 Å) and three longer (2.38 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Mg2+ and one Ga3+ atom to form distorted SMg3Ga trigonal pyramids that share corners with three equivalent SMg6 octahedra, corners with six equivalent SMg3Ga trigonal pyramids, and edges with three equivalent SMg6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third S2- site, S2- is bonded to six equivalent Mg2+ atoms to form SMg6 octahedra that share corners with six equivalent SMg3Ga trigonal pyramids, edges with six equivalent SMg6 octahedra, and edges with six equivalent SMg3Ga trigonal pyramids.
DOI: 10.17188/1710823
title: Materials Data on Sr2MnNbO6 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: 10.17188/1710824
title: Materials Data on CsW3I3Cl4 by Materials Project

description: CsW3I3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six I1- atoms. There are three shorter (3.84 Å) and three longer (3.92 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six I1- and three equivalent Cl1- atoms. There are three shorter (4.09 Å) and three longer (4.34 Å) Cs–I bond lengths. All Cs–Cl bond lengths are 4.00 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to one I1- and four Cl1- atoms to form edge-sharing WICl4 square pyramids. The W–I bond length is 2.82 Å. There are a spread of W–Cl bond distances ranging from 2.50–2.53 Å. In the second W2+ site, W2+ is bonded to one I1- and four Cl1- atoms to form edge-sharing WICl4 square pyramids. The W–I bond length is 2.83 Å. There are a spread of W–Cl bond distances ranging from 2.50–2.53 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three W2+ atoms.
DOI: 10.17188/1710825
title: Materials Data on Ca2TiAlO5 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: 10.17188/1710826
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: 10.17188/1710827
title: Materials Data on Sr7Mn4O13 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: 10.17188/1710828
title: Materials Data on Na3Mn2V3O12 by Materials Project

description: Na3V3Mn2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.50 Å) and four longer (2.59 Å) Na–O bond lengths. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–O bond lengths are 1.75 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Mn–O bond lengths are 2.05 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V5+, and one Mn3+ atom.
DOI: 10.17188/1710829
title: Materials Data on Si5H6C4(NCl5)2 by Materials Project

description: (CH3CN)2(SiCl2)5 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight acetonitrile molecules and twenty dichlorosilane molecules.
DOI: 10.17188/1710830
title: Materials Data on Mg2B(PO5)2 by Materials Project

description: Mg2B(PO5)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with two MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mg and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one B and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one B atom.
DOI: 10.17188/1710831
title: Materials Data on Ba2YTlCo2O7 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: 10.17188/1710832
title: Materials Data on Ca3Ti3N5 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: 10.17188/1710833
title: Materials Data on AlV2O4 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: 10.17188/1710834
title: Materials Data on YTmRu2 by Materials Project

description: TmYRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Tm–Ru bond lengths are 2.93 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Y–Ru bond lengths are 2.93 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Y atoms.
DOI: 10.17188/1710836
title: Materials Data on DyNi4Au by Materials Project

description: DyNi4Au is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent Au atoms. All Dy–Ni bond lengths are 2.89 Å. All Dy–Au bond lengths are 3.02 Å. Ni is bonded to three equivalent Dy, six equivalent Ni, and three equivalent Au atoms to form a mixture of face, edge, and corner-sharing NiDy3Ni6Au3 cuboctahedra. There are three shorter (2.45 Å) and three longer (2.47 Å) Ni–Ni bond lengths. All Ni–Au bond lengths are 2.89 Å. Au is bonded in a 4-coordinate geometry to four equivalent Dy and twelve equivalent Ni atoms.
DOI: 10.17188/1710837
title: Materials Data on Co(H3Br)2 by Materials Project

description: CoHBr(H2)2HBr crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two hydrobromic acid molecules; four hydrogen molecules; and one CoHBr ribbon oriented in the (0, 1, 0) direction. In the CoHBr ribbon, Co2+ is bonded in a 2-coordinate geometry to two equivalent H and two equivalent Br1- atoms. Both Co–H bond lengths are 1.65 Å. Both Co–Br bond lengths are 2.39 Å. H is bonded in a water-like geometry to two equivalent Co2+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms.