Materials Data on MgVAgO4 by Materials Project

Abstract

AgMgVO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.34 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–O bond distances ranging from 1.73–1.81 Å. Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one V5+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one V5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Ag1+ atom.