Materials Data on CeO2 by Materials Project
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°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1350439
- Report Number(s):
- mp-1018659
- Country of Publication:
- United States
- Language:
- English
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