Materials Data on BaCe2O4 by Materials Project
BaCe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.06 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Ce–O bond distances ranging from 2.34–2.47 Å. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Ce–O bond distances ranging from 2.36–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ce3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Ce3+ atoms to form edge-sharing OBa2Ce3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ce3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Ce3+ atoms.
- 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:
- 1305931
- Report Number(s):
- mp-778873
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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