Materials Data on CeZr3O8 by Materials Project

Abstract

CeZr3O8 crystallizes in the monoclinic C2/c 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 2.28–2.39 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.67 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms.