Materials Data on ZnReO4 by Materials Project

Abstract

ReZnO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight equivalent ZnO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.85 Å) and four longer (2.00 Å) Re–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All Zn–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Re6+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Re6+ and one Zn2+ atom.