Materials Data on NaV2O5 by Materials Project

Abstract

NaV2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.72 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent V+4.50+ atoms.