Materials Data on TlPAuSe3 by Materials Project

Abstract

AuTlPSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Au1- is bonded in a distorted linear geometry to two equivalent Tl1+ and two equivalent Se+1.67- atoms. Both Au–Tl bond lengths are 3.55 Å. Both Au–Se bond lengths are 2.45 Å. Tl1+ is bonded in a 1-coordinate geometry to two equivalent Au1- and nine Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.75 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.67- atoms. There are one shorter (2.18 Å) and two longer (2.26 Å) P–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to one Au1-, three equivalent Tl1+, and one P5+ atom.