Materials Data on CrReO4 by Materials Project

Abstract

CrReO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m 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 40–52°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. 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 40–52°. There are a spread of Re–O bond distances ranging from 1.93–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cr3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Re5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one Re5+ atom.