Materials Data on Na3V3O8 by Materials Project

Abstract

Na3V3O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- atom. The Na–O bond length is 2.21 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.80 Å. There are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.76 Å) V–O bond length. In the second V+4.33+ site, V+4.33+ is bonded to six equivalent O2- atoms to form corner-sharing VO6 octahedra. All V–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two V+4.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Na1+ and one V+4.33+ atom.