cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697082
title: Materials Data on Ba2Y2Mn4O11 by Materials Project

description: Ba2Y2Mn4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent MnO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.84–3.18 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent MnO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.29 Å. Y3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.46–2.80 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Y3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Mn3+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Y3+, and two equivalent Mn3+ atoms.
DOI: 10.17188/1697083
title: Materials Data on Nd6Fe13Hg by Materials Project

description: Nd6Fe13Hg crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Hg atoms. There are a spread of Nd–Fe bond distances ranging from 2.93–3.31 Å. Both Nd–Hg bond lengths are 3.36 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Hg atom. There are a spread of Nd–Fe bond distances ranging from 3.02–3.27 Å. The Nd–Hg bond length is 3.31 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of corner and face-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.65 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted corner and face-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.61 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. The Fe–Fe bond length is 2.75 Å. Hg is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1697084
title: Materials Data on YGa2Ni3 by Materials Project

description: YNi3Ga2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (3.04 Å) and six longer (3.14 Å) Y–Ni bond lengths. All Y–Ga bond lengths are 3.14 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six equivalent Ni and twelve Ga atoms. All Y–Ni bond lengths are 3.18 Å. There are six shorter (3.02 Å) and six longer (3.36 Å) Y–Ga bond lengths. In the third Y site, Y is bonded in a distorted hexagonal planar geometry to fifteen Ni and three equivalent Ga atoms. There are three shorter (2.88 Å) and twelve longer (3.35 Å) Y–Ni bond lengths. All Y–Ga bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.77 Å. There are two shorter (2.45 Å) and two longer (2.64 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Y, four equivalent Ni, and four Ga atoms. There are two shorter (2.41 Å) and two longer (2.89 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Y, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Y, six Ni, and two equivalent Ga atoms.
DOI: 10.17188/1697085
title: Materials Data on LiCrPO4 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: 10.17188/1697086
title: Materials Data on WN2 by Materials Project

description: WN2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. W6+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing WN6 pentagonal pyramids. There are four shorter (1.98 Å) and two longer (2.10 Å) W–N bond lengths. N3- is bonded in a 3-coordinate geometry to three equivalent W6+ atoms.
DOI: 10.17188/1697087
title: Materials Data on GaN 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: 10.17188/1697088
title: Materials Data on Sr2V4Te2H2O17 by Materials Project

description: Sr2V4H2Te2O17 crystallizes in the monoclinic C2/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 2.48–2.81 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–2.04 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one V5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one V5+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Te4+ atom.
DOI: 10.17188/1697089
title: Materials Data on LiV4OF11 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: 10.17188/1697090
title: Materials Data on Rb3GaI6 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: 10.17188/1697092
title: Materials Data on YScCu2 by Materials Project

description: YScCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScCu2 ribbons oriented in the (0, 1, 0) direction. Y is bonded in a linear geometry to two equivalent Cu atoms. Both Y–Cu bond lengths are 2.66 Å. Sc is bonded in a linear geometry to two equivalent Cu atoms. Both Sc–Cu bond lengths are 2.49 Å. Cu is bonded in a linear geometry to one Y and one Sc atom.
DOI: 10.17188/1697093
title: Materials Data on TbSbIr by Materials Project

description: TbIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to six equivalent Ir and six equivalent Sb atoms. There are a spread of Tb–Ir bond distances ranging from 3.00–3.55 Å. There are a spread of Tb–Sb bond distances ranging from 3.18–3.37 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.68–2.77 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Ir atoms.
DOI: 10.17188/1697094
title: Materials Data on Li2VCrO4 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: 10.17188/1697095
title: Materials Data on Cs2TlGaBr6 by Materials Project

description: Cs2TlGaBr6 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 TlBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 4.09 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.19 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.59 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Tl1+, and one Ga3+ atom.
DOI: 10.17188/1697096
title: Materials Data on CaBe(SiO4)3 by Materials Project

description: (CaBeSi3O11)2O2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of two oxygen molecules and one CaBeSi3O11 framework. In the CaBeSi3O11 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two equivalent BeO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.48 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.67 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There is three shorter (1.58 Å) and one longer (1.67 Å) Be–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a single-bond geometry to one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one Be atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one Si atom.
DOI: 10.17188/1697097
title: Materials Data on Li3Cr2(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: 10.17188/1697098
title: Materials Data on Er4In5S13 by Materials Project

description: Er4In5S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.79–3.08 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four equivalent InS6 octahedra and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Er–S bond distances ranging from 2.81–2.87 Å. There are three inequivalent In+2.80+ sites. In the first In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.48 Å) and four longer (2.81 Å) In–S bond lengths. In the second In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, and edges with three equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of In–S bond distances ranging from 2.59–2.75 Å. In the third In+2.80+ site, In+2.80+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.48–3.15 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Er3+ and two equivalent In+2.80+ atoms to form distorted SEr2In2 tetrahedra that share corners with seven SEr2In2 tetrahedra and edges with two equivalent SEr4In trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Er3+ and two In+2.80+ atoms to form SEr2In2 tetrahedra that share corners with eight SEr2In2 tetrahedra, corners with three equivalent SEr4In trigonal bipyramids, and an edgeedge with one SEr4In trigonal bipyramid. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent In+2.80+ atoms. In the fourth S2- site, S2- is bonded to four Er3+ and one In+2.80+ atom to form distorted SEr4In trigonal bipyramids that share corners with three equivalent SEr2In2 tetrahedra, edges with five SEr2In2 tetrahedra, and edges with two equivalent SEr4In trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one In+2.80+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three In+2.80+ atoms. In the seventh S2- site, S2- is bonded to one Er3+ and three In+2.80+ atoms to form distorted SErIn3 tetrahedra that share corners with six SEr2In2 tetrahedra and edges with two equivalent SEr4In trigonal bipyramids.
DOI: 10.17188/1697099
title: Materials Data on Li4MnSb2WO12 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: 10.17188/1697100
title: Materials Data on KY(CuO2)2 by Materials Project

description: KY(CuO2)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. All K–O bond lengths are 2.90 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Y3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1697101
title: Materials Data on K3AuF12 by Materials Project

description: K3AuF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight F atoms to form corner-sharing KF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.61 Å) and four longer (2.77 Å) K–F bond lengths. In the second K site, K is bonded to six F atoms to form distorted KF6 octahedra that share corners with two equivalent KF8 hexagonal bipyramids and edges with two equivalent KF6 octahedra. There are a spread of K–F bond distances ranging from 2.60–2.92 Å. Au is bonded in a square co-planar geometry to four equivalent F atoms. All Au–F bond lengths are 1.95 Å. There are three inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one K and one F atom. The F–F bond length is 1.55 Å. In the second F site, F is bonded in an L-shaped geometry to two equivalent K atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to two K and one Au atom.
DOI: 10.17188/1697102
title: Materials Data on Li2Mn3NbO8 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: 10.17188/1697103
title: Materials Data on LiAg2Hg by Materials Project

description: LiAg2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAg2Hg ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ag atoms. Both Li–Ag bond lengths are 2.63 Å. Ag is bonded in a linear geometry to one Li and one Hg atom. The Ag–Hg bond length is 2.75 Å. Hg is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1697104
title: Materials Data on Y2Zn17 by Materials Project

description: Y2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.14–3.45 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.03–3.39 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Y and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.01 Å. In the second Zn site, Zn is bonded to two equivalent Y and ten Zn atoms to form ZnY2Zn10 cuboctahedra that share corners with twenty-two ZnY2Zn10 cuboctahedra, edges with ten ZnY3Zn9 cuboctahedra, and faces with eighteen ZnY2Zn10 cuboctahedra. There are four shorter (2.59 Å) and four longer (2.65 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to two Y and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnY2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the fourth Zn site, Zn is bonded to three Y and nine Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnY3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.55 Å.