Materials Data on Tl8SnTe6Pb by Materials Project
Tl8PbSnTe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.20–3.66 Å. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.38 Å) and two longer (3.39 Å) Pb–Te bond lengths. Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with six equivalent PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. All Sn–Te bond lengths are 3.31 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to six equivalent Tl1+, one Pb2+, and one Sn2+ atom. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to eight equivalent Tl1+, one Pb2+, and one Sn2+ atom.