Materials Data on NaV2O4 by Materials Project

Abstract

NaV2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with twelve equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. All Na–O bond lengths are 2.18 Å. V+3.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six equivalent VO6 octahedra. There are four shorter (2.00 Å) and two longer (2.08 Å) V–O bond lengths. O2- is bonded to one Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaV3 tetrahedra.