Materials Data on Tl9SbTe6 by Materials Project

Abstract

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.