cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652855
title: Materials Data on Ti2Fe4O9 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: 10.17188/1652856
title: Materials Data on Ca3V2(Si2O7)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: 10.17188/1652857
title: Materials Data on Cd2Ni6Te3PbO18 by Materials Project

description: Ni6Cd2PbTe3O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent TeO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ni–O bond distances ranging from 2.05–2.15 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.39 Å) Cd–O bond lengths. Pb2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.68 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent NiO6 octahedra and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Te–O bond distances ranging from 1.94–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni3+, one Cd2+, and one Te4+ atom to form OCdNi2Te trigonal pyramids that share corners with two equivalent OCd2Ni2Te trigonal bipyramids, corners with three equivalent OCdNi2Te trigonal pyramids, edges with two equivalent OCd2Ni2Te trigonal bipyramids, and an edgeedge with one OCdNi2Te trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Ni3+, two equivalent Cd2+, and one Te4+ atom to form distorted OCd2Ni2Te trigonal bipyramids that share corners with four equivalent OCdNi2Te trigonal pyramids, edges with two equivalent OCd2Ni2Te trigonal bipyramids, and edges with four equivalent OCdNi2Te trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+, one Pb2+, and one Te4+ atom.
DOI: 10.17188/1652858
title: Materials Data on Cs2ScAgBr6 by Materials Project

description: Cs2ScAgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent AgBr6 octahedra. All Cs–Br bond lengths are 3.95 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.68 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.90 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Ag1+ atom.
DOI: 10.17188/1652860
title: Materials Data on Co3(O2F)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: 10.17188/1652861
title: Materials Data on LiMn2(BO3)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: 10.17188/1652862
title: Materials Data on Li4Mn3Cr3(NiO8)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: 10.17188/1652863
title: Materials Data on MgAg3 by Materials Project

description: Ag3Mg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Ag atoms to form MgAg12 cuboctahedra that share corners with four equivalent MgAg12 cuboctahedra, edges with eight equivalent MgAg12 cuboctahedra, edges with sixteen equivalent AgMg4Ag8 cuboctahedra, faces with four equivalent MgAg12 cuboctahedra, and faces with eight equivalent AgMg4Ag8 cuboctahedra. There are four shorter (2.90 Å) and eight longer (2.97 Å) Mg–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted square co-planar geometry to four equivalent Mg and eight equivalent Ag atoms. All Ag–Ag bond lengths are 2.97 Å. In the second Ag site, Ag is bonded to four equivalent Mg and eight Ag atoms to form distorted AgMg4Ag8 cuboctahedra that share corners with twelve equivalent AgMg4Ag8 cuboctahedra, edges with eight equivalent MgAg12 cuboctahedra, edges with eight equivalent AgMg4Ag8 cuboctahedra, faces with four equivalent MgAg12 cuboctahedra, and faces with ten equivalent AgMg4Ag8 cuboctahedra. All Ag–Ag bond lengths are 2.90 Å.
DOI: 10.17188/1652865
title: Materials Data on ReS2 by Materials Project

description: ReS2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one ReS2 sheet oriented in the (0, 0, 1) direction. Re4+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Re–S bond distances ranging from 2.32–2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Re4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re4+ atoms.
DOI: 10.17188/1652866
title: Materials Data on Li3ScF6 by Materials Project

description: Li3ScF6 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 ScF6 octahedra. All Li–F bond lengths are 2.81 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.97 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 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 Sc–F bond lengths are 2.00 Å. F1- is bonded in a linear geometry to five Li1+ and one Sc3+ atom.
DOI: 10.17188/1652869
title: Materials Data on Li3Pr2Sb3 by Materials Project

description: Li(PrSb)2Li2Sb is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Li(PrSb)2 cluster and one Li2Sb cluster. In the Li(PrSb)2 cluster, Li1+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Li–Sb bond lengths are 2.62 Å. Pr3+ is bonded in a single-bond geometry to one Sb3- atom. The Pr–Sb bond length is 3.06 Å. Sb3- is bonded in a distorted linear geometry to one Li1+ and one Pr3+ atom. In the Li2Sb cluster, Li1+ is bonded in a single-bond geometry to one Sb3- atom. The Li–Sb bond length is 2.74 Å. Sb3- is bonded in a linear geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1652870
title: Materials Data on Be2CuNi by Materials Project

description: Be2NiCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2NiCu ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Ni and one Cu atom. The Be–Ni bond length is 2.11 Å. The Be–Cu bond length is 2.15 Å. Ni is bonded in a linear geometry to two equivalent Be atoms. Cu is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1652871
title: Materials Data on Lu2InNi2 by Materials Project

description: Lu2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.78 Å) and four longer (2.81 Å) Lu–Ni bond lengths. All Lu–In bond lengths are 3.23 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Lu, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–In bond lengths are 2.91 Å. In is bonded to eight equivalent Lu and four equivalent Ni atoms to form a mixture of face and corner-sharing InLu8Ni4 cuboctahedra.
DOI: 10.17188/1652872
title: Materials Data on Sr(AsO4)2 by Materials Project

description: Sr(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.21 Å. There are two inequivalent As sites. In the first As site, As is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.64–1.88 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.66–1.87 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one As atom. In the second O site, O is bonded in a distorted single-bond geometry to one Sr, one As, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Sr, one As, and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Sr, one As, and one O atom. The O–O bond length is 1.49 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one As atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one As atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one As atom.
DOI: 10.17188/1652873
title: Materials Data on Sr7La3Ta5(FeO6)5 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: 10.17188/1652874
title: Materials Data on CdCBr3N by Materials Project

description: CdBr3CN crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four hydrogen cyanide molecules and two CdBr3 ribbons oriented in the (0, 0, 1) direction. In each CdBr3 ribbon, Cd2+ is bonded to six Br1- atoms to form face-sharing CdBr6 octahedra. There are a spread of Cd–Br bond distances ranging from 2.80–2.82 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1652875
title: Materials Data on NaVH8(NF3)2 by Materials Project

description: (NH4)2NaVF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaVF6 framework. In the NaVF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.29 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 2.00 Å. F1- is bonded in a linear geometry to one Na1+ and one V3+ atom.
DOI: 10.17188/1652876
title: Materials Data on Sc2AlIn by Materials Project

description: Sc2InAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2InAl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one In and one Al atom. The Sc–In bond length is 2.87 Å. The Sc–Al bond length is 2.75 Å. In is bonded in a linear geometry to two equivalent Sc atoms. Al is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1652877
title: Materials Data on Mo2PO8 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: 10.17188/1652880
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.75–2.91 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to five Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.69–2.75 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Si atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.44 Å) and two longer (2.57 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.85 Å. In the fifth Si site, Si is bonded in a distorted square co-planar geometry to four equivalent Mg and six Si atoms.
DOI: 10.17188/1652881
title: Materials Data on Li4Mn5CoO12 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: 10.17188/1652882
title: Materials Data on YGePt by Materials Project

description: YPtGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.03–3.28 Å. There are a spread of Y–Ge bond distances ranging from 3.03–3.27 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.58–2.78 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Pt atoms.
DOI: 10.17188/1652883
title: Materials Data on Li2Fe3(P2O7)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: 10.17188/1652884
title: Materials Data on TiFeH by Materials Project

description: FeTiH crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to six equivalent Fe and four equivalent H atoms. There are two shorter (2.50 Å) and four longer (2.60 Å) Ti–Fe bond lengths. All Ti–H bond lengths are 2.14 Å. Fe is bonded in a 2-coordinate geometry to six equivalent Ti and two equivalent H atoms. Both Fe–H bond lengths are 1.75 Å. H is bonded to four equivalent Ti and two equivalent Fe atoms to form a mixture of edge, corner, and face-sharing HTi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 65°.
DOI: 10.17188/1652886
title: Materials Data on UH4(C2O5)2 by Materials Project

description: UH4(C2O5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two UH4(C2O5)2 sheets oriented in the (1, 0, 0) direction. U6+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.42–2.54 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two 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 0.98 Å. In the second H1+ site, 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 water-like geometry to one U6+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+2.50+ atom.
DOI: 10.17188/1652888
title: Materials Data on LiV(OF)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: 10.17188/1652889
title: Materials Data on Ag3Sn by Materials Project

description: Ag3Sn is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve equivalent SnAg6Sn6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two equivalent SnAg6Sn6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.93 Å) and six longer (3.11 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to nine Ag and three equivalent Sn atoms to form AgAg9Sn3 cuboctahedra that share corners with eighteen equivalent AgAg9Sn3 cuboctahedra, edges with six equivalent SnAg6Sn6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent SnAg6Sn6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.11 Å. All Ag–Sn bond lengths are 3.10 Å. Sn is bonded to six equivalent Ag and six equivalent Sn atoms to form SnAg6Sn6 cuboctahedra that share corners with six equivalent SnAg6Sn6 cuboctahedra, corners with twelve equivalent AgAg12 cuboctahedra, edges with six equivalent SnAg6Sn6 cuboctahedra, edges with twelve equivalent AgAg9Sn3 cuboctahedra, faces with six equivalent SnAg6Sn6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Sn–Sn bond lengths are 3.11 Å.
DOI: 10.17188/1652890
title: Materials Data on LiY2Tl by Materials Project

description: LiY2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiY2Tl ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Y atoms. Both Li–Y bond lengths are 3.40 Å. Y is bonded in a linear geometry to one Li and one Tl atom. The Y–Tl bond length is 3.02 Å. Tl is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1652892
title: Materials Data on MgZr2H10(S3O14)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: 10.17188/1652893
title: Materials Data on Ba(CoGe)2 by Materials Project

description: Ba(CoGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Ge atoms. All Ba–Ge bond lengths are 3.42 Å. Co is bonded to four equivalent Ge atoms to form a mixture of distorted corner and edge-sharing CoGe4 tetrahedra. All Co–Ge bond lengths are 2.34 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Co atoms.
DOI: 10.17188/1652894
title: Materials Data on U3Ni3(SnSb)2 by Materials Project

description: U3Ni3(SnSb)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Ni, four equivalent Sn, and four equivalent Sb atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) U–Ni bond lengths. There are two shorter (3.20 Å) and two longer (3.24 Å) U–Sn bond lengths. All U–Sb bond lengths are 3.22 Å. Ni is bonded in a 8-coordinate geometry to four equivalent U, two equivalent Sn, and two equivalent Sb atoms. Both Ni–Sn bond lengths are 2.62 Å. Both Ni–Sb bond lengths are 2.59 Å. Sn is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Ni atoms. Sb is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Ni atoms.