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DOE OSTI · 1350439

Materials Data on CeO2 by Materials Project

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Abstract

CeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted trigonal planar geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.21–2.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ce4+ atoms. In the second O2- site, O2- is bonded to six equivalent Ce4+ atoms to form a mixture of edge, corner, and face-sharing OCe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the third O2- site, O2- is bonded to six equivalent Ce4+ atoms to form a mixture of edge, corner, and face-sharing OCe6 octahedra. The corner-sharing octahedral tilt angles are 49°.

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36 MATERIALS SCIENCECe-OCeO2crystal structure

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2017-07-21. Materials Data on CeO2 by Materials Project. https://doi.org/10.17188/1350439

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