Materials Data on Tl6SCl4 by Materials Project

Abstract

Tl6Cl4S 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 four equivalent Cl1- atoms. The Tl–S bond length is 2.94 Å. There are two shorter (3.25 Å) and two longer (3.42 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent Cl1- atoms to form distorted corner-sharing TlSCl4 square pyramids. The Tl–S bond length is 2.85 Å. All Tl–Cl bond lengths are 3.25 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.