U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaCeO3 by Materials Project
Abstract
CaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ce–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ce4+ atoms to form distorted corner-sharing OCa2Ce2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ atoms.
- Publication Date:
- Other Number(s):
- mp-756365
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-Ce-O; CaCeO3; crystal structure
- OSTI Identifier:
- 1290490
- DOI:
- https://doi.org/10.17188/1290490
Citation Formats
Materials Data on CaCeO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290490.
Materials Data on CaCeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1290490
2020.
"Materials Data on CaCeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1290490. https://www.osti.gov/servlets/purl/1290490. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1290490,
title = {Materials Data on CaCeO3 by Materials Project},
abstractNote = {CaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ce–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ce4+ atoms to form distorted corner-sharing OCa2Ce2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ atoms.},
doi = {10.17188/1290490},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}