Materials Data on KPAuSe3 by Materials Project

Abstract

KAuPSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to two equivalent Au1- and nine Se+1.67- atoms. Both K–Au bond lengths are 3.91 Å. There are a spread of K–Se bond distances ranging from 3.46–3.72 Å. Au1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Se+1.67- atoms. Both Au–Se bond lengths are 2.44 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.67- atoms. There are one shorter (2.16 Å) and two longer (2.27 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 K1+ and one P5+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent K1+, one Au1-, and one P5+ atom.