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Title: Materials Data on Cs2NaCeCl6 by Materials Project

Abstract

Cs2NaCeCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent CeCl6 octahedra. All Cs–Cl bond lengths are 3.93 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent CeCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.75 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ce3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1079458
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2NaCeCl6; Ce-Cl-Cs-Na
OSTI Identifier:
1475209
DOI:
https://doi.org/10.17188/1475209

Citation Formats

The Materials Project. Materials Data on Cs2NaCeCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1475209.
The Materials Project. Materials Data on Cs2NaCeCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1475209
The Materials Project. 2020. "Materials Data on Cs2NaCeCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1475209. https://www.osti.gov/servlets/purl/1475209. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1475209,
title = {Materials Data on Cs2NaCeCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NaCeCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent CeCl6 octahedra. All Cs–Cl bond lengths are 3.93 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent CeCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.75 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ce3+ atom.},
doi = {10.17188/1475209},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}