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Title: 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.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504644
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KCeF4; Ce-F-K
OSTI Identifier:
1261889
DOI:
10.17188/1261889

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1261889.
Persson, Kristin, & Project, Materials. Materials Data on KCeF4 by Materials Project. United States. doi:10.17188/1261889.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCeF4 by Materials Project". United States. doi:10.17188/1261889. https://www.osti.gov/servlets/purl/1261889. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1261889,
title = {Materials Data on KCeF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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}
}

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