cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202212
title: Materials Data on B20H26O by Materials Project

description: (B3H4)2(BH)8B6H8OH2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules, eight hydrogen molecules, eight B3H4 clusters, and four B6H8O clusters. In each B3H4 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.40 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. Both B–H bond lengths are 1.28 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.40 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In each B6H8O cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a 3-coordinate geometry to two H1+ and one O2- atom. Both B–H bond lengths are 1.41 Å. The B–O bond length is 1.37 Å. In the third B+1.20- site, B+1.20- is bonded in a water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. O2- is bonded in a bent 150 degrees geometry to two equivalent B+1.20- atoms.
DOI: 10.17188/1202213
title: Materials Data on RbDy2Cl7 by Materials Project

description: RbDy2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.53–3.74 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.70–2.74 Å. In the second Dy3+ site, Dy3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.70–2.79 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Dy3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Dy3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Dy3+ atoms.
DOI: 10.17188/1202214
title: Materials Data on Au2Se2O7 by Materials Project

description: Au2Se2O7 crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one Au2Se2O7 sheet oriented in the (1, 0, 0) direction. Au5+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 1.99–2.08 Å. Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Au5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se2+ atom.
DOI: 10.17188/1202215
title: Materials Data on SCl by Materials Project

description: SCl crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen disulfur dichloride molecules. there are two inequivalent S sites. In the first S site, S is bonded in a distorted water-like geometry to one S and one Cl atom. The S–S bond length is 1.93 Å. The S–Cl bond length is 2.11 Å. In the second S site, S is bonded in a distorted water-like geometry to one S and one Cl atom. The S–Cl bond length is 2.11 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one S atom. In the second Cl site, Cl is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1202216
title: Materials Data on SBr by Materials Project

description: SBr crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four disulphur dibromide molecules. S is bonded in a water-like geometry to one S and one Br atom. The S–S bond length is 1.93 Å. The S–Br bond length is 2.29 Å. Br is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1202217
title: Materials Data on YbCo2 by Materials Project

description: YbCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Co atoms. All Yb–Co bond lengths are 2.95 Å. Co is bonded to six equivalent Yb and six equivalent Co atoms to form a mixture of edge, corner, and face-sharing CoYb6Co6 cuboctahedra. All Co–Co bond lengths are 2.51 Å.
DOI: 10.17188/1202218
title: Materials Data on NaFeS2 by Materials Project

description: NaFeS2 is beta beryllia-derived structured and crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S2- atoms to form distorted NaS4 trigonal pyramids that share corners with six FeS4 tetrahedra, corners with four equivalent NaS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.86 Å) Na–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and edges with two equivalent NaS4 trigonal pyramids. All Fe–S bond lengths are 2.20 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with eight equivalent NaS4 trigonal pyramids and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. S2- is bonded to two equivalent Na1+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SNa2Fe2 tetrahedra.
DOI: 10.17188/1202219
title: Materials Data on Ba3Te4O11 by Materials Project

description: Ba3Te4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.25 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.91 Å. There are four 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 1.87–2.57 Å. In the second Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.30 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.91 Å) Te–O bond length. In the fourth 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 1.89–2.80 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Te4+ atom.
DOI: 10.17188/1202220
title: Materials Data on USCl9 by Materials Project

description: UCl6SCl3 is TlF-II structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hexachlorouranium molecules and four SCl3 clusters. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) S–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1202221
title: Materials Data on Fe2MoP12 by Materials Project

description: MoFe2P12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mo6+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of Mo–P bond distances ranging from 2.48–2.57 Å. Fe3+ is bonded to six P1- atoms to form FeP6 octahedra that share corners with two equivalent FeP6 octahedra and corners with five PFe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–P bond distances ranging from 2.16–2.26 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded in a distorted single-bond geometry to one Fe3+ and three P1- atoms. There are a spread of P–P bond distances ranging from 2.24–2.27 Å. In the second P1- site, P1- is bonded in a distorted single-bond geometry to one Mo6+, one Fe3+, and two P1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) P–P bond lengths. In the third P1- site, P1- is bonded to two equivalent Fe3+ and two P1- atoms to form distorted PFe2P2 tetrahedra that share a cornercorner with one FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are one shorter (2.25 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded in a 1-coordinate geometry to one Mo6+, one Fe3+, and two P1- atoms. In the fifth P1- site, P1- is bonded in a 1-coordinate geometry to one Mo6+, one Fe3+, and two P1- atoms. In the sixth P1- site, P1- is bonded to one Mo6+ and three P1- atoms to form distorted PMoP3 tetrahedra that share corners with four equivalent FeP6 octahedra and corners with three equivalent PMoP3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°.
DOI: 10.17188/1202223
title: Materials Data on Na4Ge2Te5 by Materials Project

description: Na4Ge2Te5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Na–Te bond distances ranging from 3.21–3.74 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Na–Te bond distances ranging from 3.21–3.62 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Na–Te bond distances ranging from 3.22–3.61 Å. In the fourth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Na–Te bond distances ranging from 3.18–3.63 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are two shorter (2.60 Å) and one longer (2.68 Å) Ge–Te bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.59–2.69 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–85°. In the second Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–86°. In the third Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the fourth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–86°. In the fifth Te2- site, Te2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of distorted corner and edge-sharing TeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–84°.
DOI: 10.17188/1202224
title: Materials Data on Na4SnTe4 by Materials Project

description: Na4SnTe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.23–3.80 Å. In the second Na1+ site, Na1+ is bonded to five Te2- atoms to form distorted NaTe5 square pyramids that share corners with five NaTe6 octahedra, corners with four equivalent NaTe5 square pyramids, corners with three equivalent SnTe4 tetrahedra, an edgeedge with one NaTe6 octahedra, an edgeedge with one SnTe4 tetrahedra, and faces with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Na–Te bond distances ranging from 3.12–3.69 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with four equivalent NaTe6 octahedra, corners with three equivalent NaTe5 square pyramids, corners with four equivalent SnTe4 tetrahedra, edges with three equivalent NaTe6 octahedra, an edgeedge with one SnTe4 tetrahedra, a faceface with one NaTe6 octahedra, and a faceface with one NaTe5 square pyramid. The corner-sharing octahedra tilt angles range from 13–34°. There are a spread of Na–Te bond distances ranging from 3.19–3.75 Å. In the fourth Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with four equivalent NaTe6 octahedra, corners with two equivalent NaTe5 square pyramids, corners with four equivalent SnTe4 tetrahedra, edges with three equivalent NaTe6 octahedra, an edgeedge with one NaTe5 square pyramid, an edgeedge with one SnTe4 tetrahedra, a faceface with one NaTe6 octahedra, and a faceface with one NaTe5 square pyramid. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Na–Te bond distances ranging from 3.17–3.80 Å. Sn4+ is bonded to four Te2- atoms to form SnTe4 tetrahedra that share corners with eight NaTe6 octahedra, corners with three equivalent NaTe5 square pyramids, edges with two NaTe6 octahedra, and an edgeedge with one NaTe5 square pyramid. The corner-sharing octahedra tilt angles range from 17–80°. There are two shorter (2.79 Å) and two longer (2.80 Å) Sn–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Na1+ and one Sn4+ atom to form distorted edge-sharing TeNa5Sn pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Sn4+ atom. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Sn4+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Sn4+ atom.
DOI: 10.17188/1202225
title: Materials Data on SbAsO3 by Materials Project

description: SbAsO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SbAsO3 sheets oriented in the (0, 1, 0) direction. Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.03 Å) Sb–O bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.81 Å) and one longer (1.83 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one As3+ atom.
DOI: 10.17188/1202226
title: Materials Data on MoN by Materials Project

description: MoN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six N3- atoms to form a mixture of edge, face, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.17–2.22 Å. In the second Mo3+ site, Mo3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are three shorter (2.13 Å) and three longer (2.25 Å) Mo–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Mo3+ atoms to form a mixture of distorted edge and corner-sharing NMo6 pentagonal pyramids. In the second N3- site, N3- is bonded to six equivalent Mo3+ atoms to form a mixture of distorted edge and corner-sharing NMo6 pentagonal pyramids.
DOI: 10.17188/1202227
title: Materials Data on Rb2PtI6 by Materials Project

description: Rb2PtI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, and faces with four equivalent PtI6 octahedra. All Rb–I bond lengths are 4.08 Å. Pt4+ is bonded to six equivalent I1- atoms to form PtI6 octahedra that share faces with eight equivalent RbI12 cuboctahedra. All Pt–I bond lengths are 2.71 Å. I1- is bonded to four equivalent Rb1+ and one Pt4+ atom to form a mixture of distorted face, edge, and corner-sharing IRb4Pt square pyramids.
DOI: 10.17188/1202239
title: Materials Data on K3NO3 by Materials Project

description: K3NO3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.18 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form corner-sharing KO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of K–O bond distances ranging from 2.59–3.01 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one N3+ atom. In the second O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°.
DOI: 10.17188/1202240
title: Materials Data on In5Cl9 by Materials Project

description: (In)3In2Cl9 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen indium molecules and six In2Cl9 clusters. In each In2Cl9 cluster, In+1.80+ is bonded to six Cl1- atoms to form distorted face-sharing InCl6 octahedra. There are three shorter (2.46 Å) and three longer (2.67 Å) In–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent In+1.80+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In+1.80+ atom.
DOI: 10.17188/1202241
title: Materials Data on TiCl2 by Materials Project

description: TiCl2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TiCl2 sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded to six equivalent Cl1- atoms to form edge-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.53 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Ti2+ atoms.
DOI: 10.17188/1202242
title: Materials Data on VCl3 by Materials Project

description: VCl3 is Bismuth triodide structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three VCl3 sheets oriented in the (0, 0, 1) direction. V3+ is bonded to six equivalent Cl1- atoms to form edge-sharing VCl6 octahedra. All V–Cl bond lengths are 2.38 Å. Cl1- is bonded in an L-shaped geometry to two equivalent V3+ atoms.
DOI: 10.17188/1202243
title: Materials Data on AlSbI6 by Materials Project

description: AlSbI6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two AlSbI6 clusters. Al3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Al–I bond distances ranging from 2.50–2.62 Å. Sb3+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sb–I bond distances ranging from 2.76–3.60 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Sb3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Al3+ and one Sb3+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Sb3+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Al3+ atom.