Materials Data on KPSe3 by Materials Project

Abstract

KPSe3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.55 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one P5+ atom.