cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207322
title: Materials Data on ThTeO by Materials Project

description: ThTeO is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to five equivalent Te2- and four equivalent O2- atoms. There are four shorter (3.30 Å) and one longer (3.60 Å) Th–Te bond lengths. All Th–O bond lengths are 2.44 Å. Te2- is bonded in a 9-coordinate geometry to five equivalent Th4+, four equivalent Te2-, and four equivalent O2- atoms. All Te–Te bond lengths are 3.59 Å. All Te–O bond lengths are 3.49 Å. O2- is bonded to four equivalent Th4+ and four equivalent Te2- atoms to form a mixture of edge and face-sharing OTh4Te4 tetrahedra.
DOI: 10.17188/1207323
title: Materials Data on Sr(GdS2)2 by Materials Project

description: Sr(GdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.94 Å) and four longer (3.12 Å) Sr–S bond lengths. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent GdS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.79–3.12 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Gd3+ atoms.
DOI: 10.17188/1207324
title: Materials Data on Rb3NbS4 by Materials Project

description: Rb3NbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.96 Å. Nb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one Nb5+ atom to form distorted edge-sharing SRb5Nb octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one Nb5+ atom.
DOI: 10.17188/1207325
title: Materials Data on Ce(NdS2)2 by Materials Project

description: Ce(NdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Nd+2.50+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent NdS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent NdS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.89–3.07 Å. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.05 Å) Ce–S bond lengths. S2- is bonded to four equivalent Nd+2.50+ and two equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCe2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1207326
title: Materials Data on VPt3 by Materials Project

description: Pt3V is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V2+ is bonded to twelve equivalent Pt+0.67- atoms to form VPt12 cuboctahedra that share corners with twelve equivalent VPt12 cuboctahedra, edges with twenty-four equivalent PtV4Pt8 cuboctahedra, faces with six equivalent VPt12 cuboctahedra, and faces with twelve equivalent PtV4Pt8 cuboctahedra. All V–Pt bond lengths are 2.78 Å. Pt+0.67- is bonded to four equivalent V2+ and eight equivalent Pt+0.67- atoms to form distorted PtV4Pt8 cuboctahedra that share corners with twelve equivalent PtV4Pt8 cuboctahedra, edges with eight equivalent VPt12 cuboctahedra, edges with sixteen equivalent PtV4Pt8 cuboctahedra, faces with four equivalent VPt12 cuboctahedra, and faces with fourteen equivalent PtV4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å.
DOI: 10.17188/1207327
title: Materials Data on Li5GaO4 by Materials Project

description: Li5GaO4 crystallizes in the tetragonal P4_22_12 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent GaO4 tetrahedra. All Li–O bond lengths are 2.00 Å. In the third Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four LiO4 tetrahedra. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Ga3+ atom.
DOI: 10.17188/1207328
title: Materials Data on SrHfO3 by Materials Project

description: SrHfO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.89 Å) Sr–O bond lengths. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are two shorter (2.08 Å) and four longer (2.09 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1207329
title: Materials Data on MnPbO3 by Materials Project

description: MnPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.96 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Pb–O bond lengths are 2.77 Å. O2- is bonded in a linear geometry to two equivalent Mn4+ and four equivalent Pb2+ atoms.
DOI: 10.17188/1207330
title: Materials Data on CdPbF6 by Materials Project

description: CdPbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent PbF6 octahedra. The corner-sharing octahedral tilt angles are 36°. All Cd–F bond lengths are 2.25 Å. Pb4+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent CdF6 octahedra. The corner-sharing octahedral tilt angles are 36°. All Pb–F bond lengths are 2.11 Å. F1- is bonded in a bent 150 degrees geometry to one Cd2+ and one Pb4+ atom.
DOI: 10.17188/1207331
title: Materials Data on Nd2CdS4 by Materials Project

description: Nd2CdS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.26 Å. Cd2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.71 Å) and four longer (3.28 Å) Cd–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1207332
title: Materials Data on Na2RuO3 by Materials Project

description: Na2RuO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent RuO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent RuO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.28 Å) and four longer (2.50 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.30 Å) and two longer (2.31 Å) Na–O bond lengths. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (2.05 Å) and two longer (2.07 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1207333
title: Materials Data on Li2GaPt by Materials Project

description: Li2PtGa crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ga atoms to form distorted corner-sharing LiGa4 tetrahedra. All Li–Ga bond lengths are 2.63 Å. In the second Li site, Li is bonded to four equivalent Pt atoms to form distorted corner-sharing LiPt4 tetrahedra. All Li–Pt bond lengths are 2.63 Å. Pt is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Pt–Ga bond lengths are 2.63 Å. Ga is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pt atoms.
DOI: 10.17188/1207334
title: Materials Data on Ca(NdTe2)2 by Materials Project

description: Ca(NdTe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Te2- atoms to form distorted CaTe8 hexagonal bipyramids that share corners with eight equivalent NdTe8 hexagonal bipyramids, edges with four equivalent CaTe8 hexagonal bipyramids, and faces with eight equivalent NdTe8 hexagonal bipyramids. There are four shorter (3.20 Å) and four longer (3.46 Å) Ca–Te bond lengths. Nd3+ is bonded to eight equivalent Te2- atoms to form distorted NdTe8 hexagonal bipyramids that share corners with four equivalent CaTe8 hexagonal bipyramids, corners with four equivalent NdTe8 hexagonal bipyramids, edges with four equivalent NdTe8 hexagonal bipyramids, faces with four equivalent CaTe8 hexagonal bipyramids, and faces with four equivalent NdTe8 hexagonal bipyramids. There are a spread of Nd–Te bond distances ranging from 3.21–3.41 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Nd3+ atoms.
DOI: 10.17188/1207335
title: Materials Data on NaYF4 by Materials Project

description: NaYF4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.26 Å) and three longer (2.57 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are six shorter (2.47 Å) and three longer (2.54 Å) Na–F bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.30–2.40 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are six shorter (2.32 Å) and three longer (2.39 Å) Y–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded to three Na1+ and two equivalent Y3+ atoms to form distorted FNa3Y2 square pyramids that share corners with two equivalent FNa3Y2 square pyramids, corners with six equivalent FNa2Y2 tetrahedra, edges with four equivalent FNa3Y2 square pyramids, and edges with six equivalent FNa2Y2 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form distorted FNa2Y2 tetrahedra that share corners with three equivalent FNa3Y2 square pyramids, corners with ten equivalent FNa2Y2 tetrahedra, edges with three equivalent FNa3Y2 square pyramids, and edges with two equivalent FNa2Y2 tetrahedra.
DOI: 10.17188/1207336
title: Materials Data on Nd3NbO7 by Materials Project

description: Nd3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nd–O bond distances ranging from 2.31–2.69 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.75 Å) Nd–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Nb5+ atom.
DOI: 10.17188/1207337
title: Materials Data on U2PS by Materials Project

description: U2PS is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U is bonded to three equivalent P and three equivalent S atoms to form a mixture of edge and corner-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and one longer (2.76 Å) U–P bond lengths. There are two shorter (2.75 Å) and one longer (2.76 Å) U–S bond lengths. P is bonded to six equivalent U atoms to form PU6 octahedra that share corners with two equivalent SU6 octahedra, corners with four equivalent PU6 octahedra, edges with four equivalent PU6 octahedra, and edges with eight equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six equivalent U atoms to form SU6 octahedra that share corners with two equivalent PU6 octahedra, corners with four equivalent SU6 octahedra, edges with four equivalent SU6 octahedra, and edges with eight equivalent PU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207338
title: Materials Data on Na(WO3)2 by Materials Project

description: Na(WO3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra and faces with eight equivalent WO6 octahedra. All Na–O bond lengths are 2.76 Å. W+5.50+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.95 Å. O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.50+ atoms.
DOI: 10.17188/1207340
title: Materials Data on Na(La2Se3)4 by Materials Project

description: Na(La2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent LaSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.32 Å) Na–Se bond lengths. There are three inequivalent La+2.88+ sites. In the first La+2.88+ site, La+2.88+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.30 Å. In the second La+2.88+ site, La+2.88+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.23 Å. In the third La+2.88+ site, La+2.88+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.28 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six La+2.88+ atoms. In the second Se2- site, Se2- is bonded to one Na1+ and five La+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaLa5 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. In the third Se2- site, Se2- is bonded to one Na1+ and five La+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaLa5 octahedra. The corner-sharing octahedra tilt angles range from 15–50°.
DOI: 10.17188/1207341
title: Materials Data on Mg3(HO3)2 by Materials Project

description: Mg3(HO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.41 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There is two shorter (1.88 Å) and two longer (1.99 Å) Mg–O bond length. H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.98 Å) and one longer (1.69 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Mg and one H atom. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.57 Å. In the third O site, O is bonded in a 5-coordinate geometry to three Mg, one H, and one O atom.
DOI: 10.17188/1207342
title: Materials Data on Ti2CS by Materials Project

description: Ti2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge, face, and corner-sharing TiC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Ti–C bond lengths are 2.16 Å. All Ti–S bond lengths are 2.51 Å. C4- is bonded to six equivalent Ti3+ atoms to form CTi6 octahedra that share corners with six equivalent STi6 pentagonal pyramids, edges with six equivalent CTi6 octahedra, and edges with six equivalent STi6 pentagonal pyramids. S2- is bonded to six equivalent Ti3+ atoms to form distorted STi6 pentagonal pyramids that share corners with six equivalent CTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent STi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1207343
title: Materials Data on BeTl2F4 by Materials Project

description: BeTl2F4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.59 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.20 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.82–3.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and four Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and five Tl1+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ and five Tl1+ atoms.
DOI: 10.17188/1207344
title: Materials Data on Sr2Co2O5 by Materials Project

description: Sr2O5(Co)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of four cobalt molecules and one Sr2O5 framework. In the Sr2O5 framework, Sr2+ is bonded to five O2- atoms to form distorted corner-sharing SrO5 square pyramids. There are one shorter (2.15 Å) and four longer (2.30 Å) Sr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ atoms.