cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204346
title: Materials Data on Sb5PO10 by Materials Project

description: Sb5PO10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.29 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.24 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.67 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.35 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom.
DOI: 10.17188/1204347
title: Materials Data on Nb3Cl5O2 by Materials Project

description: Nb3O2Cl5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted corner and edge-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.05 Å) and one longer (2.17 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.43–2.64 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing NbCl4O2 octahedra. Both Nb–O bond lengths are 2.04 Å. There are a spread of Nb–Cl bond distances ranging from 2.47–2.63 Å. O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.
DOI: 10.17188/1204348
title: Materials Data on Pb7(BrF6)2 by Materials Project

description: Pb7F12Br2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Pb–Br bond lengths are 3.28 Å. There are a spread of Pb–F bond distances ranging from 2.44–3.08 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Pb–Br bond lengths are 3.35 Å. There are a spread of Pb–F bond distances ranging from 2.46–2.78 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.51 Å) and six longer (2.78 Å) Pb–F bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to six equivalent Pb2+ and twelve F1- atoms. There are a spread of Br–F bond distances ranging from 3.50–3.61 Å. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to six equivalent Pb2+ and nine F1- atoms. There are six shorter (3.43 Å) and three longer (3.53 Å) Br–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ and three Br1- atoms to form a mixture of distorted corner, edge, and face-sharing FPb4Br3 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to five Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ and three Br1- atoms to form a mixture of distorted corner, edge, and face-sharing FPb4Br3 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ and one Br1- atom to form a mixture of corner, edge, and face-sharing FPb4Br tetrahedra.
DOI: 10.17188/1204349
title: Materials Data on Na3Li3N2 by Materials Project

description: Na3Li3N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.56 Å) and two longer (2.61 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.53 Å) and one longer (2.67 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Na–N bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.92 Å) and one longer (1.94 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.21 Å) and two longer (2.49 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.92 Å) and one longer (1.95 Å) Li–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to five Na1+ and three Li1+ atoms. In the second N3- site, N3- is bonded to four Na1+ and four Li1+ atoms to form a mixture of distorted edge and corner-sharing NNa4Li4 hexagonal bipyramids.
DOI: 10.17188/1204350
title: Materials Data on NaLi5N2 by Materials Project

description: NaLi5N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Na–Li bond lengths are 2.29 Å. All Na–N bond lengths are 2.62 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Na1+, two equivalent Li1+, and four N3- atoms to form a mixture of distorted edge, face, and corner-sharing LiNa2Li2N4 tetrahedra. Both Li–Li bond lengths are 2.25 Å. There are two shorter (2.25 Å) and two longer (2.29 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and twelve Li1+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and ten Li1+ atoms.
DOI: 10.17188/1204351
title: Materials Data on Na5LiN2 by Materials Project

description: Na5LiN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.56–2.61 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.57 Å) and one longer (2.63 Å) Na–N bond lengths. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.20 Å. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to eight Na1+ atoms to form a mixture of distorted corner and edge-sharing NNa8 hexagonal bipyramids. In the second N3- site, N3- is bonded to six Na1+ and two equivalent Li1+ atoms to form distorted NNa6Li2 hexagonal bipyramids that share corners with two equivalent NNa6Li2 hexagonal bipyramids and edges with six NNa8 hexagonal bipyramids.
DOI: 10.17188/1204369
title: Materials Data on Zr5P7Pd9 by Materials Project

description: Zr5Pd9P7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.99–3.12 Å. There are a spread of Zr–P bond distances ranging from 2.62–2.84 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are two shorter (3.01 Å) and four longer (3.03 Å) Zr–Pd bond lengths. There are one shorter (2.62 Å) and four longer (2.73 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.27 Å. There are three shorter (2.74 Å) and two longer (2.78 Å) Zr–P bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three Zr, three Pd, and three P atoms. There are one shorter (2.89 Å) and two longer (3.00 Å) Pd–Pd bond lengths. There are two shorter (2.53 Å) and one longer (2.56 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Zr, two equivalent Pd, and four P atoms to form distorted PdZr6P4Pd2 cuboctahedra that share corners with eight PdZr5P4Pd3 cuboctahedra and faces with four PdZr6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.47 Å) and two longer (2.51 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded to five Zr, three Pd, and four P atoms to form distorted PdZr5P4Pd3 cuboctahedra that share corners with six PdZr6P4Pd2 cuboctahedra, edges with two equivalent PdZr4P4Pd4 cuboctahedra, and faces with eight PdZr5P4Pd3 cuboctahedra. Both Pd–Pd bond lengths are 2.87 Å. There are a spread of Pd–P bond distances ranging from 2.49–2.55 Å. In the fourth Pd site, Pd is bonded to four Zr, four Pd, and four P atoms to form distorted PdZr4P4Pd4 cuboctahedra that share corners with four PdZr6P4Pd2 cuboctahedra, edges with two equivalent PdZr5P4Pd3 cuboctahedra, and faces with seven PdZr6P4Pd2 cuboctahedra. There are a spread of Pd–P bond distances ranging from 2.46–2.70 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Zr, one Pd, and four P atoms. There are a spread of Pd–P bond distances ranging from 2.41–2.62 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Zr and six Pd atoms. In the second P site, P is bonded in a 3-coordinate geometry to three Zr and six Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Zr and five Pd atoms. In the fourth P site, P is bonded in a 7-coordinate geometry to four Zr and three Pd atoms.
DOI: 10.17188/1204370
title: Materials Data on Hf5P7Pd9 by Materials Project

description: Hf5Pd9P7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.96–3.18 Å. There are a spread of Hf–P bond distances ranging from 2.62–2.78 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are two shorter (3.00 Å) and four longer (3.02 Å) Hf–Pd bond lengths. There are one shorter (2.61 Å) and four longer (2.69 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.92–3.21 Å. There are a spread of Hf–P bond distances ranging from 2.71–2.76 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Hf, two equivalent Pd, and four P atoms. Both Pd–Pd bond lengths are 2.96 Å. There are a spread of Pd–P bond distances ranging from 2.41–2.60 Å. In the second Pd site, Pd is bonded to four Hf, four Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdHf4P4Pd4 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.43–2.74 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to five Hf, three Pd, and four P atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.56 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to six Hf and four P atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to three Hf, five Pd, and three P atoms. There are two shorter (2.48 Å) and one longer (2.54 Å) Pd–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Pd atoms. In the second P site, P is bonded in a 7-coordinate geometry to four Hf and three Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Hf and five Pd atoms. In the fourth P site, P is bonded in a 3-coordinate geometry to three Hf and six Pd atoms.
DOI: 10.17188/1204371
title: Materials Data on Zr6Ag7F31 by Materials Project

description: Zr6Ag7F31 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.23 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted octahedral geometry to six equivalent F1- atoms. All Ag–F bond lengths are 2.55 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.49–2.71 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Zr4+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are six shorter (2.67 Å) and six longer (2.70 Å) F–F bond lengths. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ and one F1- atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ and one F1- atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Ag1+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Zr4+ and three Ag1+ atoms.
DOI: 10.17188/1204372
title: Materials Data on Rb2PdI6 by Materials Project

description: Rb2PdI6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to ten I1- atoms. There are a spread of Rb–I bond distances ranging from 3.68–4.41 Å. Pd4+ is bonded in a distorted square pyramidal geometry to five I1- atoms. There are a spread of Pd–I bond distances ranging from 2.65–3.13 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Pd4+, and one I1- atom. The I–I bond length is 2.89 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two I1- atoms. The I–I bond length is 3.25 Å. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Pd4+, and one I1- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to four equivalent Rb1+ and one Pd4+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Rb1+ and one Pd4+ atom.
DOI: 10.17188/1204373
title: Materials Data on Ho5(ReO6)2 by Materials Project

description: Ho5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.49 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.20 Å) and four longer (2.31 Å) Ho–O bond lengths. In the third Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO6 octahedra, an edgeedge with one HoO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ho–O bond distances ranging from 2.27–2.42 Å. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent HoO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Re–O bond distances ranging from 1.97–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ho3+ and two equivalent Re+4.50+ atoms to form distorted OHo2Re2 trigonal pyramids that share corners with eight OHo3Re tetrahedra, edges with four equivalent OHo3Re tetrahedra, and an edgeedge with one OHo2Re2 trigonal pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two equivalent Re+4.50+ atoms. In the third O2- site, O2- is bonded to three Ho3+ and one Re+4.50+ atom to form distorted OHo3Re tetrahedra that share corners with ten OHo3Re tetrahedra, a cornercorner with one OHo2Re2 trigonal pyramid, edges with three OHo3Re tetrahedra, and edges with two equivalent OHo2Re2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with ten OHo3Re tetrahedra, corners with three equivalent OHo2Re2 trigonal pyramids, and edges with four OHo3Re tetrahedra.
DOI: 10.17188/1204374
title: Materials Data on Ba(GaSb)2 by Materials Project

description: BaGa2Sb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.57–3.69 Å. There are four inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent Sb3- atoms. There are two shorter (2.75 Å) and one longer (2.85 Å) Ga–Sb bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.73 Å) and one longer (2.82 Å) Ga–Sb bond lengths. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Ga–Sb bond lengths. In the fourth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.74 Å) and two longer (2.77 Å) Ga–Sb bond lengths. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga2+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ga2+ atoms. In the third Sb3- site, Sb3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form distorted edge-sharing SbBa3Ga3 octahedra. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Ba2+ and three equivalent Ga2+ atoms.
DOI: 10.17188/1204376
title: Materials Data on Co2(GeTe)3 by Materials Project

description: Co2(GeTe)3 is Skutterudite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ge and three equivalent Te atoms to form corner-sharing CoGe3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. All Co–Ge bond lengths are 2.38 Å. All Co–Te bond lengths are 2.52 Å. In the second Co site, Co is bonded to three Ge and three Te atoms to form corner-sharing CoGe3Te3 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Co–Ge bond distances ranging from 2.35–2.37 Å. There are two shorter (2.54 Å) and one longer (2.56 Å) Co–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to two Co and two equivalent Te atoms. There are one shorter (2.78 Å) and one longer (2.96 Å) Ge–Te bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. There are one shorter (2.79 Å) and one longer (2.96 Å) Ge–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two Co and two equivalent Ge atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Ge atoms.
DOI: 10.17188/1204377
title: Materials Data on SbClF10 by Materials Project

description: SbF6ClF4 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four ClF4 clusters and four SbF6 clusters. In each ClF4 cluster, Cl is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.59–1.67 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom.