Materials Data on NaV2O4 by Materials Project

Abstract

NaV2O4 crystallizes in the orthorhombic Pnma 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 2.38–2.63 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 1.99–2.02 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 2.00–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2V3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2V3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2V3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three V+3.50+ atoms.