Materials Data on Tl2PS3 by Materials Project

Abstract

Tl2PS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four 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 3.20–3.46 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 3.04–3.14 Å. In the third 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 2.98–3.93 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.89 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to four Tl1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one P4+ atom.