Materials Data on Tl3AsS3 by Materials Project

Abstract

Tl3AsS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.43 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.74 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.95–3.71 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one As3+ atom. In the second S2- site, S2- is bonded to four Tl1+ and one As3+ atom to form distorted edge-sharing STl4As trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one As3+ atom.