cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202335
title: Materials Data on K3NO4 by Materials Project

description: K3NO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. In the second 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 2.59–2.93 Å. N5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.40 Å) and two longer (1.41 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one N5+ atom.
DOI: 10.17188/1202337
title: Materials Data on CsH7O4 by Materials Project

description: Cs(H2O)2H3O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cs(H2O)2 ribbons oriented in the (0, 1, 0) direction and two H3O2 ribbons oriented in the (0, 1, 0) direction. In each Cs(H2O)2 ribbon, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.21 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In each H3O2 ribbon, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms.
DOI: 10.17188/1202338
title: Materials Data on Na3ReO5 by Materials Project

description: Na3ReO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. Re7+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.80–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Na1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one Re7+ atom.
DOI: 10.17188/1202339
title: Materials Data on ZrFeCl6 by Materials Project

description: ZrFeCl6 is Aluminum trichloride-derived structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two ZrFeCl6 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded to six equivalent Cl1- atoms to form ZrCl6 octahedra that share edges with three equivalent FeCl6 octahedra. All Zr–Cl bond lengths are 2.50 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with three equivalent ZrCl6 octahedra. All Fe–Cl bond lengths are 2.48 Å. Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Fe2+ atom.
DOI: 10.17188/1202340
title: Materials Data on IrS3Cl11 by Materials Project

description: IrSCl7(SCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight sulfur dichloride molecules and four IrSCl7 clusters. In each IrSCl7 cluster, Ir3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.36–2.42 Å. S+2.67+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.06–2.79 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S+2.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ir3+ and one S+2.67+ atom.
DOI: 10.17188/1202341
title: Materials Data on Nb4O5 by Materials Project

description: Nb4O5 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Nb+2.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.11–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nb+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONb4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nb+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONb4 tetrahedra.
DOI: 10.17188/1202342
title: Materials Data on TiBr3 by Materials Project

description: TiBr2Br is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dibromotitanium molecules and two hydrobromic acid molecules.
DOI: 10.17188/1202343
title: Materials Data on Lu6Ge4O17 by Materials Project

description: Lu6Ge4O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with two equivalent LuO6 octahedra, corners with four GeO4 tetrahedra, edges with two equivalent LuO6 octahedra, and edges with two equivalent LuO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of Lu–O bond distances ranging from 2.16–2.40 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with two equivalent LuO6 pentagonal pyramids, corners with four GeO4 tetrahedra, edges with two LuO6 octahedra, and edges with two equivalent LuO6 pentagonal pyramids. There are a spread of Lu–O bond distances ranging from 2.16–2.28 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six GeO4 tetrahedra and edges with three LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.18–2.30 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There is three shorter (1.76 Å) and one longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five LuO6 octahedra and corners with three equivalent LuO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom.
DOI: 10.17188/1202344
title: Materials Data on Tl2PS3 by Materials Project

description: Tl2PS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.20–3.46 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 3.04–3.14 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.98–3.93 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.89 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to four Tl1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one P4+ atom.
DOI: 10.17188/1202345
title: Materials Data on TlCdCl3 by Materials Project

description: TlCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.57–2.75 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.28–3.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one Tl1+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1202347
title: Materials Data on TlCdBr3 by Materials Project

description: CdTlBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six Br1- atoms to form edge-sharing CdBr6 octahedra. There are a spread of Cd–Br bond distances ranging from 2.72–2.88 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.42–3.63 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1202348
title: Materials Data on TmSe by Materials Project

description: TmSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded to six equivalent Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Se bond lengths are 2.84 Å. Se is bonded to six equivalent Tm atoms to form a mixture of edge and corner-sharing SeTm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202349
title: Materials Data on HfFeCl6 by Materials Project

description: HfFeCl6 is Aluminum trichloride-derived structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two HfFeCl6 sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded to six equivalent Cl1- atoms to form HfCl6 octahedra that share edges with three equivalent FeCl6 octahedra. All Hf–Cl bond lengths are 2.47 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with three equivalent HfCl6 octahedra. All Fe–Cl bond lengths are 2.49 Å. Cl1- is bonded in an L-shaped geometry to one Hf4+ and one Fe2+ atom.
DOI: 10.17188/1202350
title: Materials Data on Rb3Sb2Br9 by Materials Project

description: Rb3Sb2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with six equivalent SbBr6 octahedra. There are six shorter (4.03 Å) and six longer (4.09 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six RbBr12 cuboctahedra, and faces with five equivalent SbBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.94–4.03 Å. Sb3+ is bonded to six Br1- atoms to form SbBr6 octahedra that share corners with three equivalent SbBr6 octahedra and faces with eight RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.69 Å) and three longer (2.96 Å) Sb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Rb1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded to four Rb1+ and two equivalent Sb3+ atoms to form a mixture of distorted corner and face-sharing BrRb4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1202351
title: Materials Data on LaSe2 by Materials Project

description: LaSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven Se+1.50- atoms. There are a spread of La–Se bond distances ranging from 2.94–3.27 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Se+1.50- atom. The Se–Se bond length is 2.50 Å.
DOI: 10.17188/1202352
title: Materials Data on Hg2AsCl2 by Materials Project

description: Hg2AsCl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As2- and three Cl1- atoms to form distorted HgAs2Cl3 trigonal bipyramids that share corners with two AsHg3As tetrahedra and edges with two equivalent HgAs2Cl3 trigonal bipyramids. Both Hg–As bond lengths are 2.58 Å. There are a spread of Hg–Cl bond distances ranging from 2.99–3.42 Å. In the second Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one As2- and three Cl1- atoms. The Hg–As bond length is 2.55 Å. There are one shorter (2.50 Å) and two longer (2.73 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one As2- and five Cl1- atoms. The Hg–As bond length is 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 2.43–3.36 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two equivalent AsHg3As tetrahedra and corners with two equivalent HgAs2Cl3 trigonal bipyramids. The As–As bond length is 2.47 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two equivalent AsHg3As tetrahedra and corners with two equivalent HgAs2Cl3 trigonal bipyramids. The As–As bond length is 2.45 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Hg2+ atoms.
DOI: 10.17188/1202354
title: Materials Data on Ag7Te4 by Materials Project

description: Ag7Te4 is Magnesium tetraboride-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to five Ag1+ and three Te+1.75- atoms. There are a spread of Ag–Ag bond distances ranging from 2.71–2.91 Å. There are one shorter (2.89 Å) and two longer (3.32 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to seven Ag1+ atoms. There are one shorter (2.67 Å) and six longer (3.14 Å) Ag–Ag bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Ag1+ and three Te+1.75- atoms. Both Ag–Ag bond lengths are 3.19 Å. There are one shorter (2.84 Å) and two longer (3.03 Å) Ag–Te bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four equivalent Te+1.75- atoms. Both Ag–Ag bond lengths are 2.84 Å. All Ag–Te bond lengths are 3.06 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four equivalent Te+1.75- atoms. All Ag–Te bond lengths are 2.77 Å. There are three inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 1-coordinate geometry to seven Ag1+ and one Te+1.75- atom. The Te–Te bond length is 3.33 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four Te+1.75- atoms. Both Te–Te bond lengths are 2.85 Å. In the third Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six equivalent Ag1+ atoms.
DOI: 10.17188/1202355
title: Materials Data on Bi4Te3 by Materials Project

description: Bi4Te3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi4Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.66 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Bi+1.50+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Te2- site, Te2- is bonded to six Bi+1.50+ atoms to form a mixture of distorted edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°.
DOI: 10.17188/1202356
title: Materials Data on NdP by Materials Project

description: NdP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing NdP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–P bond lengths are 2.95 Å. P3- is bonded to six equivalent Nd3+ atoms to form a mixture of edge and corner-sharing PNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202357
title: Materials Data on TlSbS2 by Materials Project

description: TlSbS2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.05–3.91 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.88 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.94 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.80 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tl1+ and two equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing STl3Sb2 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Tl1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Tl1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Sb3+ atoms.