Materials Data on Na5VO4 by Materials Project

Abstract

Na5VO4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent VO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with four equivalent NaO4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.43 Å) Na–O bond lengths. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.97 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 60–65°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ atom.