Materials Data on CeZr3O8 by Materials Project

Abstract

CeZr3O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.21–2.54 Å. There are two inequivalent Zr4+ sites. In the first 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 2.10–2.49 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 2.09–2.53 Å. There are six 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 edge and corner-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four 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 to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms.