Materials Data on CuReO4 by Materials Project

Abstract

CuReO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–2.40 Å. In the second Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–2.31 Å. In the third Re7+ site, Re7+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–2.26 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.77 Å. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. In the third Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Re7+ and two equivalent Cu1+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Re7+ and two Cu1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and two Cu1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Re7+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Re7+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two Cu1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Re7+ and three Cu1+ atoms.