Materials Data on CeHfO4 by Materials Project
CeHfO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.87 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Hf–O bond distances ranging from 2.03–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ce4+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ce4+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OCe3Hf tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1299735
- Report Number(s):
- mp-770372
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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