Materials Data on Tl5Ag3(PS3)4 by Materials Project

Abstract

Ag3Tl5(PS3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.56 Å) and two longer (2.60 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.82 Å. There are three inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.60 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.16–3.73 Å. In the third Tl+1.40+ site, Tl+1.40+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.31 Å) and two longer (3.73 Å) Tl–S bond lengths. There are two inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. In the second P+3.50+ site, P+3.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, three Tl+1.40+, and one P+3.50+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, three Tl+1.40+, and one P+3.50+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Tl+1.40+ and one P+3.50+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ag1+, three Tl+1.40+, and one P+3.50+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two Tl+1.40+, and one P+3.50+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, three Tl+1.40+, and one P+3.50+ atom.