Materials Data on Tl9BiSe6 by Materials Project

Abstract

Tl9BiSe6 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 Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.67 Å. In the second Tl1+ site, Tl1+ is bonded to six Se2- atoms to form TlSe6 octahedra that share corners with six equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.39 Å) and two longer (3.62 Å) Tl–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (3.02 Å) and four longer (3.03 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Bi3+ atom.