cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697495
title: Materials Data on AlV(TeO4)2 by Materials Project

description: VAl(TeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one VAl(TeO4)2 sheet oriented in the (1, 0, 0) direction. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of V–O bond distances ranging from 1.65–1.84 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.15 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Al3+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Te4+ atom.
DOI: 10.17188/1697496
title: Materials Data on RbTlP2(HO2)4 by Materials Project

description: RbTlP2(HO2)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.20 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.25 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.24 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.24 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom.
DOI: 10.17188/1697497
title: Materials Data on Nb4Al by Materials Project

description: Nb4Al crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to six Nb and four equivalent Al atoms. There are four shorter (2.83 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are two shorter (2.80 Å) and two longer (3.16 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. There are four shorter (2.83 Å) and two longer (2.90 Å) Nb–Nb bond lengths. Al is bonded to eight equivalent Nb and four equivalent Al atoms to form a mixture of distorted corner and face-sharing AlNb8Al4 cuboctahedra. All Al–Al bond lengths are 2.83 Å.
DOI: 10.17188/1697498
title: Materials Data on NdMg(BO2)5 by Materials Project

description: MgNd(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.37 Å. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.96 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nd3+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+, one Nd3+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms.
DOI: 10.17188/1697499
title: Materials Data on Pd3(NO)16 by Materials Project

description: Pd(PdN3)2(N2)2(NO2)2(NO3)4 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight nitric acid molecules, four nitrous acid molecules, two palladium molecules, and four PdN3 clusters. In each PdN3 cluster, Pd+2.67+ is bonded in a 1-coordinate geometry to three N+1.50+ atoms. There is one shorter (1.93 Å) and two longer (2.03 Å) Pd–N bond length. There are two inequivalent N+1.50+ sites. In the first N+1.50+ site, N+1.50+ is bonded in a single-bond geometry to one Pd+2.67+ atom. In the second N+1.50+ site, N+1.50+ is bonded in a 1-coordinate geometry to one Pd+2.67+ atom.
DOI: 10.17188/1697500
title: Materials Data on CaV2O10 by Materials Project

description: CaV2O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two CaV2O10 sheets oriented in the (0, 0, 1) direction. Ca is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Ca–O bond distances ranging from 1.59–2.74 Å. There are two inequivalent V sites. In the first V site, V is bonded in a distorted single-bond geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.09–2.62 Å. In the second V site, V is bonded in a 4-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.82–2.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.77 Å) and one longer (2.04 Å) O–O bond length. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one V atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one V, and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one O atom.
DOI: 10.17188/1697501
title: Materials Data on SbSO6 by Materials Project

description: SbSO6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SbSO6 ribbons oriented in the (1, 0, 1) direction. Sb is bonded to five O atoms to form SbO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.92–2.09 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the third O site, O is bonded in a single-bond geometry to one Sb atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Sb atoms.
DOI: 10.34740/kaggle/dsv/1900309
title: YouTube Trending Video Dataset (updated daily)
DOI: 10.17188/1697502
title: Materials Data on Li5Ni3O5F3 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: 10.17188/1697503
title: Materials Data on Nb5PbSe8 by Materials Project

description: Nb5PbSe8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb+2.80+ sites. In the first Nb+2.80+ site, Nb+2.80+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NbSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.66 Å) and four longer (2.67 Å) Nb–Se bond lengths. In the second Nb+2.80+ site, Nb+2.80+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–Se bond distances ranging from 2.55–2.93 Å. In the third Nb+2.80+ site, Nb+2.80+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Nb–Se bond distances ranging from 2.57–2.76 Å. Pb2+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.27–3.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.80+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+2.80+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.80+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nb+2.80+ atoms.
DOI: 10.17188/1697504
title: Materials Data on LaY(B2Rh3)2 by Materials Project

description: LaY(Rh3B2)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent La, twelve Rh, and six B atoms. Both La–La bond lengths are 3.13 Å. There are four shorter (3.17 Å) and eight longer (3.21 Å) La–Rh bond lengths. All La–B bond lengths are 3.18 Å. Y is bonded in a 12-coordinate geometry to two equivalent Y, twelve Rh, and six B atoms. Both Y–Y bond lengths are 3.13 Å. There are eight shorter (3.13 Å) and four longer (3.17 Å) Y–Rh bond lengths. There are four shorter (3.17 Å) and two longer (3.18 Å) Y–B bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Y and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to two equivalent La, two equivalent Y, and four B atoms. There are two shorter (2.23 Å) and two longer (2.24 Å) Rh–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one La, two equivalent Y, and six Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent La, one Y, and six Rh atoms.
DOI: 10.17188/1697505
title: Materials Data on Sr2LiGe3 by Materials Project

description: LiSr2Ge3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Ge atoms. There are a spread of Li–Sr bond distances ranging from 3.41–3.45 Å. There are one shorter (2.52 Å) and two longer (2.54 Å) Li–Ge bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing SrLi2Ge10 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.34–3.49 Å. In the second Sr site, Sr is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing SrLi4Ge8 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.37–3.45 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms.
DOI: 10.17188/1697506
title: Materials Data on Th(SiIr)2 by Materials Project

description: Th(IrSi)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ir and eight equivalent Si atoms. There are four shorter (3.27 Å) and four longer (3.29 Å) Th–Ir bond lengths. There are four shorter (3.27 Å) and four longer (3.29 Å) Th–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Th and four equivalent Si atoms. All Ir–Si bond lengths are 2.43 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Th and four equivalent Si atoms. All Ir–Si bond lengths are 2.42 Å. Si is bonded in a 4-coordinate geometry to four equivalent Th and four Ir atoms.
DOI: 10.17188/1697507
title: Materials Data on Nb2Co4O9 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: 10.17188/1697508
title: Materials Data on SmO2 by Materials Project

description: SmO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Sm atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms.
DOI: 10.17188/1697509
title: Materials Data on CaCr2(SiO4)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: 10.17188/1697510
title: Materials Data on CaSn4S9 by Materials Project

description: CaSn4S9 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of two CaSn4S9 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (2.79 Å) and two longer (3.03 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.37–2.46 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.39–2.52 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing SCa2Sn2 tetrahedra.
DOI: 10.17188/1697511
title: Materials Data on Mg5(Si4O15)2 by Materials Project

description: Mg5(Si2O7)4O2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional and consists of four water molecules and one Mg5(Si2O7)4 framework. In the Mg5(Si2O7)4 framework, there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.05 Å) and four longer (2.19 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.38 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in an L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.