Materials Data on CuReO4 by Materials Project

Abstract

CuReO4 is Brookite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.78–2.24 Å. Cu1+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two equivalent Cu1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two equivalent Cu1+ atoms.