Materials Data on Ce3Zr5O16 by Materials Project

Abstract

Ce3Zr5O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two 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 2.28–2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.36 Å. There are three 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 2.08–2.59 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 2.08–2.62 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.30 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the second O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms.