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Title: Materials Data on Cs2NaAsF6 by Materials Project

Abstract

Cs2NaAsF6 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent AsF6 octahedra. All Cs–F bond lengths are 3.20 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.43 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.09 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one As3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1112596
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; Cs2NaAsF6; As-Cs-F-Na
OSTI Identifier:
1753640
DOI:
https://doi.org/10.17188/1753640

Citation Formats

The Materials Project. Materials Data on Cs2NaAsF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753640.
The Materials Project. Materials Data on Cs2NaAsF6 by Materials Project. United States. doi:https://doi.org/10.17188/1753640
The Materials Project. 2020. "Materials Data on Cs2NaAsF6 by Materials Project". United States. doi:https://doi.org/10.17188/1753640. https://www.osti.gov/servlets/purl/1753640. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1753640,
title = {Materials Data on Cs2NaAsF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NaAsF6 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent AsF6 octahedra. All Cs–F bond lengths are 3.20 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.43 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.09 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one As3+ atom.},
doi = {10.17188/1753640},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}