Materials Data on KBaPSe4 by Materials Project

Abstract

KBaPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.85 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.68 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.22 Å) and one longer (2.23 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, three equivalent Ba2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom.