Materials Data on CuReO4 by Materials Project

Abstract

CuReO4 is Keatite-derived structured and crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four equivalent CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom.