Materials Data on NaVO3 by Materials Project
NaVO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with five NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with two equivalent VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five NaO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–66°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom.