Materials Data on Tl6SI4 by Materials Project

Abstract

Tl6SI4 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 I1- atoms. The Tl–S bond length is 3.02 Å. There are two shorter (3.55 Å) and two longer (3.58 Å) Tl–I bond lengths. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent I1- atoms to form distorted corner-sharing TlSI4 square pyramids. The Tl–S bond length is 2.91 Å. All Tl–I bond lengths are 3.56 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. I1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.