Materials Data on Tl6SBr4 by Materials Project
Tl6SBr4 crystallizes in the tetragonal P4/mnc 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 one S2- and six equivalent Br1- atoms. The Tl–S bond length is 2.98 Å. There are a spread of Tl–Br bond distances ranging from 3.39–4.05 Å. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent Br1- atoms to form distorted corner-sharing TlSBr4 square pyramids. The Tl–S bond length is 2.87 Å. All Tl–Br bond lengths are 3.38 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. Br1- is bonded in a 6-coordinate geometry to eight Tl1+ atoms.
36 MATERIALS SCIENCE↗