cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203678
title: Materials Data on S3N2Cl by Materials Project

description: N2S3Cl crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+1.67- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+1.67- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. There are three inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted single-bond geometry to one N3+ and two equivalent Cl1- atoms. There are one shorter (2.85 Å) and one longer (3.26 Å) S–Cl bond lengths. In the second S+1.67- site, S+1.67- is bonded in a water-like geometry to two N3+ and two equivalent Cl1- atoms. There are one shorter (3.26 Å) and one longer (3.48 Å) S–Cl bond lengths. In the third S+1.67- site, S+1.67- is bonded in a distorted single-bond geometry to one N3+ and two equivalent Cl1- atoms. There are one shorter (2.81 Å) and one longer (3.58 Å) S–Cl bond lengths. Cl1- is bonded in a 6-coordinate geometry to six S+1.67- atoms.
DOI: 10.17188/1203679
title: Materials Data on InI2 by Materials Project

description: InI2 crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of two InI2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.76 Å) and two longer (2.78 Å) In–I bond lengths. In the second In2+ site, In2+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (3.62 Å) and two longer (3.64 Å) In–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two In2+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two In2+ atoms.
DOI: 10.17188/1203680
title: Materials Data on Ta4P4S29 by Materials Project

description: Ta4P4S29 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional and consists of two S ribbons oriented in the (0, 0, 1) direction and two TaPS6 frameworks. In each S ribbon, there are three inequivalent S+1.38- sites. In the first S+1.38- site, S+1.38- is bonded in a water-like geometry to two S+1.38- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S+1.38- site, S+1.38- is bonded in a distorted water-like geometry to two equivalent S+1.38- atoms. In the third S+1.38- site, S+1.38- is bonded in a distorted water-like geometry to two S+1.38- atoms. The S–S bond length is 2.06 Å. In each TaPS6 framework, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.38- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.64 Å. P5+ is bonded in a tetrahedral geometry to four S+1.38- atoms. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. There are six inequivalent S+1.38- sites. In the first S+1.38- site, S+1.38- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the second S+1.38- site, S+1.38- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the third S+1.38- site, S+1.38- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one S+1.38- atom. The S–S bond length is 2.04 Å. In the fourth S+1.38- site, S+1.38- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the fifth S+1.38- site, S+1.38- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the sixth S+1.38- site, S+1.38- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one S+1.38- atom.
DOI: 10.17188/1203681
title: Materials Data on RbVBr3 by Materials Project

description: RbVBr3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.76–4.22 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six equivalent Br1- atoms to form face-sharing VBr6 octahedra. All V–Br bond lengths are 2.65 Å. In the second V2+ site, V2+ is bonded to six equivalent Br1- atoms to form face-sharing VBr6 octahedra. There are three shorter (2.64 Å) and three longer (2.65 Å) V–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms.
DOI: 10.17188/1203682
title: Materials Data on Sc7(CCl5)2 by Materials Project

description: Sc7(CCl5)2 is Calaverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sc+2.57+ sites. In the first Sc+2.57+ site, Sc+2.57+ is bonded to three equivalent C4- and three Cl1- atoms to form ScC3Cl3 octahedra that share corners with three ScC2Cl4 octahedra and edges with nine ScC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are one shorter (2.34 Å) and two longer (2.40 Å) Sc–C bond lengths. There are two shorter (2.64 Å) and one longer (2.70 Å) Sc–Cl bond lengths. In the second Sc+2.57+ site, Sc+2.57+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of edge and corner-sharing ScC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 6–44°. Both Sc–C bond lengths are 2.30 Å. There are a spread of Sc–Cl bond distances ranging from 2.51–2.72 Å. In the third Sc+2.57+ site, Sc+2.57+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 7–46°. The Sc–C bond length is 2.17 Å. There are a spread of Sc–Cl bond distances ranging from 2.52–3.04 Å. In the fourth Sc+2.57+ site, Sc+2.57+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScC2Cl4 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are four shorter (2.54 Å) and two longer (2.59 Å) Sc–Cl bond lengths. C4- is bonded to six Sc+2.57+ atoms to form edge-sharing CSc6 octahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Sc+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.57+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms.
DOI: 10.5281/zenodo.4477905
title: PanGEM Toolbox - Prochlorococcus pangenome

description: Collection of all currently (1/29/2020) available genomes of Prochlorococcus, for use with the PanGEM Toolbox (https://github.com/jrcasey/PanGEM). Genomes were downloaded from NCBI and from IMG.
DOI: 10.17188/1203683
title: Materials Data on Y2Si4Mo3 by Materials Project

description: Y2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded to seven Si4- atoms to form distorted YSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent YSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent YSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent YSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Y–Si bond distances ranging from 2.81–3.05 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent YSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent YSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent YSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–Si bond distances ranging from 2.54–2.64 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent YSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent YSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Si bond distances ranging from 2.66–2.70 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Y3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.53 Å.
DOI: 10.5281/zenodo.4477904
title: PanGEM Toolbox - Prochlorococcus pangenome

description: Collection of all currently (1/29/2020) available genomes of Prochlorococcus, for use with the PanGEM Toolbox (https://github.com/jrcasey/PanGEM). Genomes were downloaded from NCBI and from IMG.
DOI: 10.17188/1203684
title: Materials Data on Te3SeO8 by Materials Project

description: Te3SeO8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Te3SeO8 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.50 Å. In the second Te6+ site, Te6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.21 Å. In the third Te6+ site, Te6+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.27 Å. Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Te6+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one Se2- atom.
DOI: 10.17188/1203685
title: Materials Data on La3(ReO5)2 by Materials Project

description: La3(ReO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.58 Å. Re+5.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.89–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent La3+ and one Re+5.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re+5.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re+5.50+ atoms. In the fourth O2- site, O2- is bonded to three La3+ and one Re+5.50+ atom to form a mixture of corner and edge-sharing OLa3Re tetrahedra.
DOI: 10.17188/1203686
title: Materials Data on SmBrO by Materials Project

description: SmOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SmOBr sheet oriented in the (0, 0, 1) direction. Sm3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sm–O bond lengths are 2.30 Å. All Sm–Br bond lengths are 3.25 Å. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms.
DOI: 10.17188/1203687
title: Materials Data on Pr2(ReB2)3 by Materials Project

description: Pr2Re3B6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Pr–B bond distances ranging from 2.76–3.20 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Re–B bond distances ranging from 2.26–2.42 Å. In the second Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Re–B bond distances ranging from 2.14–2.31 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to three equivalent Pr3+, four Re4+, and one B3- atom. The B–B bond length is 1.83 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, three Re4+, and two B3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) B–B bond length. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Pr3+, three Re4+, and three B3- atoms. The B–B bond length is 1.81 Å.
DOI: 10.17188/1203688
title: Materials Data on K2H5F7 by Materials Project

description: K2H5F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.20 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.99 Å) and one longer (1.45 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.14 Å) and one longer (1.16 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.05 Å) and one longer (1.30 Å) H–F bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent K1+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to three equivalent K1+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to three K1+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms.
DOI: 10.17188/1203689
title: Materials Data on KH3F4 by Materials Project

description: KH3F4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.74 Å) and two longer (3.10 Å) K–F bond lengths. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.41 Å) H–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent K1+ and three equivalent H1+ atoms.
DOI: 10.17188/1203690
title: Materials Data on Pt(PbO2)2 by Materials Project

description: Pb2PtO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pt4+ is bonded to six O2- atoms to form edge-sharing PtO6 octahedra. There are two shorter (2.04 Å) and four longer (2.07 Å) Pt–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are two shorter (2.24 Å) and one longer (2.37 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pt4+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Pt4+ and two Pb2+ atoms.
DOI: 10.17188/1203691
title: Materials Data on Rb2PuCl5 by Materials Project

description: Rb2PuCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.55 Å. Pu3+ is bonded to seven Cl1- atoms to form distorted edge-sharing PuCl7 pentagonal bipyramids. There are a spread of Pu–Cl bond distances ranging from 2.75–2.88 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Pu3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pu3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pu3+ atom.
DOI: 10.17188/1203692
title: Materials Data on K2PuCl5 by Materials Project

description: K2PuCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.39 Å. Pu3+ is bonded to seven Cl1- atoms to form edge-sharing PuCl7 pentagonal bipyramids. There are a spread of Pu–Cl bond distances ranging from 2.73–2.83 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pu3+ atom to form distorted corner-sharing ClK4Pu trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pu3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pu3+ atom.
DOI: 10.17188/1203693
title: Materials Data on Rb2PuCl6 by Materials Project

description: Rb2PuCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent PuCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.63–3.88 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with three equivalent PuCl6 octahedra, faces with eight RbCl12 cuboctahedra, and faces with three equivalent PuCl6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Rb–Cl bond distances ranging from 3.70–3.77 Å. Pu4+ is bonded to six Cl1- atoms to form PuCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra and faces with seven RbCl12 cuboctahedra. There are three shorter (2.59 Å) and three longer (2.60 Å) Pu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu4+ atom.
DOI: 10.17188/1203694
title: Materials Data on Tl3BS3 by Materials Project

description: Tl3BS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.79 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. All B–S bond lengths are 1.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to six Tl1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Tl1+ and one B3+ atom.
DOI: 10.17188/1203695
title: Materials Data on Lu(NbCl3)6 by Materials Project

description: LuNb6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NbCl5 square pyramids. All Lu–Cl bond lengths are 2.61 Å. Nb+2.50+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one LuCl6 octahedra and corners with four equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Nb+2.50+ atom.