Materials Data on Tl5Te3 by Materials Project

Tl5Te3 crystallizes in the tetragonal I4/mcm 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 Te+1.67- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.69 Å. In the second Tl1+ site, Tl1+ is bonded to six Te+1.67- atoms to form corner-sharing TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are two shorter (3.23 Å) and four longer (3.45 Å) Tl–Te bond lengths. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to ten Tl1+ atoms. In the second Te+1.67- site, Te+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms.