Materials Data on KBaAsO4 by Materials Project

Abstract

KBaAsO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.35 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three equivalent Ba2+, and one As5+ atom.