Materials Data on KPSe6 by Materials Project

Abstract

KPSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one KPSe6 sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.80 Å. P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.33 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the second Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se1- atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Se–Se bond lengths. In the third Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one Se1- atom. In the fifth Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Se1- atoms. The Se–Se bond length is 2.37 Å. In the sixth Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one Se1- atom.