Materials Data on CrReO4 by Materials Project

Abstract

CrReO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are four shorter (2.00 Å) and two longer (2.03 Å) Cr–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There is two shorter (1.90 Å) and four longer (2.02 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one Re5+ atom.