Materials Data on Na2V2O5 by Materials Project

Abstract

Na2V2O5 crystallizes in the orthorhombic Ima2 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 2.34–2.89 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of V–O bond distances ranging from 1.83–2.10 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two V4+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent V4+ atoms to form distorted corner-sharing ONa2V2 tetrahedra.