Materials Data on NaV2O4 by Materials Project

Abstract

NaV2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.79 Å. V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaV3 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent V+3.50+ atoms.