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Title: Materials Data on Cs3CeF6 by Materials Project

Abstract

Cs3CeF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent CeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent CeF6 octahedra. All Cs–F bond lengths are 3.65 Å. Ce3+ is bonded to six equivalent F1- atoms to form CeF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–F bond lengths are 2.31 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one Ce3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-632715
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; Cs3CeF6; Ce-Cs-F
OSTI Identifier:
1279341
DOI:
10.17188/1279341

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3CeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279341.
Persson, Kristin, & Project, Materials. Materials Data on Cs3CeF6 by Materials Project. United States. doi:10.17188/1279341.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3CeF6 by Materials Project". United States. doi:10.17188/1279341. https://www.osti.gov/servlets/purl/1279341. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1279341,
title = {Materials Data on Cs3CeF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3CeF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent CeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent CeF6 octahedra. All Cs–F bond lengths are 3.65 Å. Ce3+ is bonded to six equivalent F1- atoms to form CeF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–F bond lengths are 2.31 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one Ce3+ atom.},
doi = {10.17188/1279341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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