Materials Data on V2FeAgO7 by Materials Project

Abstract

V2FeAgO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–3.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, two equivalent Fe3+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two V5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+, one Fe3+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+, one Fe3+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ag1+ atom.