Materials Data on NaV2O5 by Materials Project

Abstract

NaV2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.50+ atoms.