Materials Data on TlAsS2 by Materials Project

Abstract

TlAsS2 crystallizes in the monoclinic P2_1/c 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 3.02–3.74 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 3.00–3.47 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.21–2.37 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded to three Tl1+ and one As3+ atom to form distorted corner-sharing STl3As trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Tl1+ and one As3+ atom.