Materials Data on V2Re2O11 by Materials Project

Abstract

V2Re2O11 crystallizes in the orthorhombic Cmc2_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 ReO6 octahedra and a cornercorner with one ReO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ReO6 octahedra and corners with two equivalent ReO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–O bond distances ranging from 1.63–1.94 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to five O2- atoms to form ReO5 trigonal bipyramids that share a cornercorner with one ReO6 octahedra and corners with three VO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Re–O bond distances ranging from 1.72–2.09 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with four VO4 tetrahedra and a cornercorner with one ReO5 trigonal bipyramid. There are a spread of Re–O bond distances ranging from 1.72–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Re6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Re6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Re6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Re6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom.