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SmTl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded in a distorted body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
TlTlCl4 is Iron carbide-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four thallium molecules and four TlCl4 clusters. In each TlCl4 cluster, Tl is bonded in a tetrahedral geometry to four equivalent Cl atoms. All Tl–Cl bond lengths are 2.49 Å. Cl is bonded in a single-bond geometry to one Tl atom.
Tl3PbBr5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.25–3.76 Å. In the second Tl1+ site, Tl1+ is bonded to seven Br1- atoms to form distorted TlBr7 pentagonal bipyramids that share corners with four equivalent PbBr7 pentagonal bipyramids, an edgeedge with one PbBr7 pentagonal bipyramid, edges with two equivalent TlBr7 pentagonal bipyramids, and a faceface with one PbBr7 pentagonal bipyramid. There are a spread of Tl–Br bond distances ranging from 3.35–3.66 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.34–3.86 Å. Pb2+ is bonded to seven Br1- atoms to form PbBr7 pentagonal bipyramids that share corners with four equivalent TlBr7 pentagonal bipyramids, an edgeedge with one TlBr7 pentagonal bipyramid, edges with two equivalent PbBr7 pentagonal bipyramids, and a faceface with one TlBr7 pentagonal bipyramid. There are a spread of Pb–Br bond distances ranging from 2.96–3.38 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with five BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, edges with three BrTl4Pb2 octahedra, edges with three equivalent BrTl5Pb pentagonal pyramids, faces with two BrTl4Pb2 octahedra, and a faceface with one BrTl5Pb pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–73°. In the third Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted BrTl4Pb2 octahedra that share corners with seven BrTl4Pb2 octahedra, corners with six BrTl5Pb pentagonal pyramids, edges with three BrTl5Pb pentagonal pyramids, faces with two equivalent BrTl4Pb2 octahedra, and faces with two BrTl5Pb pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–45°. In the fourth Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted BrTl4Pb2 octahedra that share corners with seven BrTl4Pb2 octahedra, corners with six BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl5Pb pentagonal pyramid, faces with two equivalent BrTl4Pb2 octahedra, and faces with three BrTl5Pb pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–44°. In the fifth Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with seven BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl4Pb2 octahedra, edges with three equivalent BrTl5Pb pentagonal pyramids, faces with three BrTl4Pb2 octahedra, and a faceface with one BrTl5Pb pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–46°.
CaTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ca–Tl bond lengths are 3.38 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
Tl5Cu14Se10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cu+1.07+ sites. In the first Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the second Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Cu–Se bond lengths. In the third Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the fourth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.69 Å. In the fifth Cu+1.07+ site, Cu+1.07+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.76 Å. In the sixth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.58 Å. In the seventh Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.54 Å) Cu–Se bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.47 Å) Tl–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms.
Al7(TlS4)3 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 3.11–3.79 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.68 Å. In the third 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 3.10–3.64 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.24–2.32 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.31 Å. In the third Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.32 Å. In the fourth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.34 Å. In the fifth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.24–2.34 Å. In the sixth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.24–2.31 Å. In the seventh Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.22–2.35 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to two Tl1+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Al3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two Al3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two Al3+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to three Tl1+ and two Al3+ atoms. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two Al3+ atoms.
Tl2Pt5S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to one Tl1+ and four S2- atoms to form distorted PtTlS4 square pyramids that share corners with two equivalent PtTl2S4 octahedra, edges with two equivalent PtTl2S4 octahedra, and edges with two equivalent PtTlS4 square pyramids. The corner-sharing octahedra tilt angles range from 62–65°. The Pt–Tl bond length is 3.16 Å. There are a spread of Pt–S bond distances ranging from 2.33–2.38 Å. In the second Pt2+ site, Pt2+ is bonded to two equivalent Tl1+ and four S2- atoms to form distorted PtTl2S4 octahedra that share corners with two equivalent PtTlS4 square pyramids, edges with two equivalent PtTl2S4 octahedra, and edges with two equivalent PtTlS4 square pyramids. There are one shorter (3.14 Å) and one longer (3.22 Å) Pt–Tl bond lengths. There are a spread of Pt–S bond distances ranging from 2.32–2.39 Å. In the third Pt2+ site, Pt2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are two shorter (2.34 Å) and two longer (2.40 Å) Pt–S bond lengths. Tl1+ is bonded in a 6-coordinate geometry to three Pt2+ and three S2- atoms. There are a spread of Tl–S bond distances ranging from 3.13–3.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Pt2+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded to four Pt2+ atoms to form distorted corner-sharing SPt4 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Pt2+ and one Tl1+ atom.
ReTlO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.08 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.33 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.98–3.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and three equivalent Tl1+ atoms.
PdTl3Cl5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.32–2.34 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.03–3.79 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.24–3.86 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.14–3.77 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms.
Li2MgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Li–Mg bond lengths are 2.94 Å. All Li–Tl bond lengths are 2.94 Å. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
TlBi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Tl–Bi bond lengths are 3.46 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
Ca3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.51 Å. In the second Ca site, Ca is bonded to four equivalent Ca and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing CaCa4Tl4 tetrahedra. All Ca–Tl bond lengths are 3.51 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
Tl3PbCl5 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven Cl1- atoms to form distorted face-sharing TlCl7 pentagonal bipyramids. There are a spread of Tl–Cl bond distances ranging from 3.04–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.15–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.14–3.72 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.75–3.45 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form ClTl4Pb2 octahedra that share corners with ten ClTl4Pb2 octahedra, corners with two equivalent ClTl5 trigonal bipyramids, an edgeedge with one ClTl5 trigonal bipyramid, faces with four ClTl4Pb2 octahedra, and a faceface with one ClTl5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–55°. In the second Cl1- site, Cl1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted ClTl4Pb2 octahedra that share corners with seven ClTl4Pb2 octahedra, corners with three equivalent ClTl5 trigonal bipyramids, edges with four ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and faces with two equivalent ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded to five Tl1+ atoms to form distorted ClTl5 trigonal bipyramids that share corners with nine ClTl4Pb2 octahedra, edges with five ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and a faceface with one ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 33–89°. In the fifth Cl1- site, Cl1- is bonded to five Tl1+ and one Pb2+ atom to form distorted ClTl5Pb octahedra that share corners with seven ClTl4Pb2 octahedra, corners with four equivalent ClTl5 trigonal bipyramids, edges with four ClTl4Pb2 octahedra, edges with two equivalent ClTl5 trigonal bipyramids, and faces with two equivalent ClTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 28–55°.
AuTl2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au is bonded in a 10-coordinate geometry to two equivalent Au and eight equivalent Tl atoms. Both Au–Au bond lengths are 2.88 Å. All Au–Tl bond lengths are 3.17 Å. Tl is bonded in a 4-coordinate geometry to four equivalent Au atoms.
LiMg2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 3.03 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Mg–Tl bond lengths are 3.03 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
TbTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tb–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
PdTl3Br5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Pd–Br bond distances ranging from 2.46–2.48 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.16–3.90 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–3.94 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.36–4.03 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to one Pd2+ and five Tl1+ atoms.
Tl9SbTe6 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.64 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.79 Å. In the third Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Tl–Te bond distances ranging from 3.43–3.72 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 3.00–3.40 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the third Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom.