Materials Data on Tl3AsS4 by Materials Project

Abstract

Tl3AsS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.70 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 3.05–3.79 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.19 Å) and one longer (2.22 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Tl1+ and one As5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one As5+ atom. In the third S2- site, S2- is bonded to five Tl1+ and one As5+ atom to form distorted edge-sharing STl5As octahedra.