U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ce5Zr3O16 by Materials Project
Abstract
Ce5Zr3O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.43 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.46 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.46 Å) Ce–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.49 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ce4+ and two Zr4+ atoms.more »
- Publication Date:
- Other Number(s):
- mp-1019595
- 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; Ce-O-Zr; Ce5Zr3O16; crystal structure
- OSTI Identifier:
- 1350830
- DOI:
- https://doi.org/10.17188/1350830
Citation Formats
Materials Data on Ce5Zr3O16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350830.
Materials Data on Ce5Zr3O16 by Materials Project. United States. doi:https://doi.org/10.17188/1350830
2020.
"Materials Data on Ce5Zr3O16 by Materials Project". United States. doi:https://doi.org/10.17188/1350830. https://www.osti.gov/servlets/purl/1350830. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1350830,
title = {Materials Data on Ce5Zr3O16 by Materials Project},
abstractNote = {Ce5Zr3O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.43 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.46 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.46 Å) Ce–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.49 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ce4+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ce4+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCe3Zr tetrahedra. In the fourth O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCe3Zr tetrahedra.},
doi = {10.17188/1350830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}