Materials Data on NaVO3 by Materials Project

Abstract

NaVO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.31 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.33 Å) Na–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.