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DOE OSTI · 1757864

Materials Data on CeZrO4 by Materials Project

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Abstract

CeZrO4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.34 Å) and two longer (2.36 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.20 Å) and six longer (2.28 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra.

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36 MATERIALS SCIENCECe-O-ZrCeZrO4crystal structure

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2020-09-03. Materials Data on CeZrO4 by Materials Project. https://doi.org/10.17188/1757864

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