Materials Data on CeHfO4 by Materials Project

Abstract

CeHfO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.87 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Hf–O bond distances ranging from 2.03–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ce4+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ce4+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OCe3Hf tetrahedra.