Materials Data on KBaVO4 by Materials Project

Abstract

KBaVO4 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 2.72–3.40 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.75 Å) V–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 V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three equivalent Ba2+, and one V5+ atom.