Materials Data on Tl9BiTe6 by Materials Project
Tl9BiTe6 crystallizes in the tetragonal I4/m 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 five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.71 Å. In the second Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are four shorter (3.49 Å) and two longer (3.52 Å) Tl–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (3.22 Å) and four longer (3.23 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Bi3+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Bi3+ atom.