Materials Data on KV2AgO6 by Materials Project

Abstract

KV2AgO6 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 2.72–3.05 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent AgO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.44–2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and one Ag1+ atom.