Materials Data on Ce2ZrO6 by Materials Project

Abstract

Ce2ZrO6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.29 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OCe3Zr tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra.