Materials Data on Ce2ZrO6 by Materials Project

Abstract

Ce2ZrO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.37 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.50 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.47 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form distorted OCe3Zr tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Ce4+ and two equivalent Zr4+ atoms to form distorted OCe2Zr2 tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form OCe3Zr tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCe3Zr tetrahedra. In the fifth O2- site, O2- is bonded to two Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra.