Materials Data on VAgO3 by Materials Project

Abstract

AgVO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with seven AgO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with eight equivalent VO4 tetrahedra and edges with three equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.25–3.08 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with five AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.30–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Ag1+ atoms.