Materials Data on KVMoO6 by Materials Project

Abstract

KVMoO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.03 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.54 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one V5+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent V5+ and one Mo6+ atom.