Title: Materials Data on CsNaICl by Materials Project

Abstract

CsNaICl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.79 Å. All Cs–Cl bond lengths are 3.37 Å. Na1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Na–I bond lengths are 3.37 Å. I1- is bonded to two equivalent Cs1+ and four equivalent Na1+ atoms to form a mixture of corner and edge-sharing ICs2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cs1+ atoms.

Publication Date:
Other Number(s):
mp-1021431
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; Cl-Cs-I-Na; crystal structure; CsNaICl
OSTI Identifier:
1351509
DOI:
https://doi.org/10.17188/1351509

Citation Formats

Materials Data on CsNaICl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351509.
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Materials Data on CsNaICl by Materials Project. United States. doi:https://doi.org/10.17188/1351509
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2020. "Materials Data on CsNaICl by Materials Project". United States. doi:https://doi.org/10.17188/1351509. https://www.osti.gov/servlets/purl/1351509. Pub date:Sun Jul 19 20:00:00 EDT 2020
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@article{osti_1351509,
title = {Materials Data on CsNaICl by Materials Project},
abstractNote = {CsNaICl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.79 Å. All Cs–Cl bond lengths are 3.37 Å. Na1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Na–I bond lengths are 3.37 Å. I1- is bonded to two equivalent Cs1+ and four equivalent Na1+ atoms to form a mixture of corner and edge-sharing ICs2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cs1+ atoms.},
doi = {10.17188/1351509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1351509
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