Materials Data on Tl3BS3 by Materials Project

Abstract

Tl3BS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.79 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. All B–S bond lengths are 1.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to six Tl1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Tl1+ and one B3+ atom.