Materials Data on NaV2O5 by Materials Project

Abstract

NaV2O5 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one NaV2O5 sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.45 Å. 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 1.67–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V+4.50+ atoms.