Materials Data on CeReO4 by Materials Project

Abstract

CeReO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.98 Å. Re5+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Re–O bond distances ranging from 1.94–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Re5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and one Re5+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ce3+ and one Re5+ atom to form a mixture of distorted edge and corner-sharing OCe3Re tetrahedra.