Materials Data on KNaV2O6 by Materials Project

Abstract

KNaV2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Na1+, and one V5+ atom.