U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KCeF4 by Materials Project
Abstract
KCeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.79 Å. Ce3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ce–F bond distances ranging from 2.34–2.55 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce3+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing FKCe3 tetrahedra. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Ce3+ atoms to form distorted FK2Ce2 tetrahedra that share corners with ten FK2Ce2 tetrahedra and an edgeedge with one FKCe3 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ce3+ atom.
- Publication Date:
- Other Number(s):
- mp-504644
- 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-F-K; crystal structure; KCeF4
- OSTI Identifier:
- 1261889
- DOI:
- https://doi.org/10.17188/1261889
Citation Formats
Materials Data on KCeF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1261889.
Materials Data on KCeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1261889
2020.
"Materials Data on KCeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1261889. https://www.osti.gov/servlets/purl/1261889. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1261889,
title = {Materials Data on KCeF4 by Materials Project},
abstractNote = {KCeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.79 Å. Ce3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ce–F bond distances ranging from 2.34–2.55 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce3+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing FKCe3 tetrahedra. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Ce3+ atoms to form distorted FK2Ce2 tetrahedra that share corners with ten FK2Ce2 tetrahedra and an edgeedge with one FKCe3 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ce3+ atom.},
doi = {10.17188/1261889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}