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Title: Materials Data on Cs2NaAlH6 by Materials Project

Abstract

Cs2NaAlH6 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 H1- atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, faces with four equivalent NaH6 octahedra, and faces with four equivalent AlH6 octahedra. All Cs–H bond lengths are 3.07 Å. Na1+ is bonded to six equivalent H1- atoms to form NaH6 octahedra that share corners with six equivalent AlH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.51 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent NaH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–H bond lengths are 1.80 Å. H1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Na1+, and one Al3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-989642
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; Cs2NaAlH6; Al-Cs-H-Na
OSTI Identifier:
1316935
DOI:
https://doi.org/10.17188/1316935

Citation Formats

The Materials Project. Materials Data on Cs2NaAlH6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316935.
The Materials Project. Materials Data on Cs2NaAlH6 by Materials Project. United States. doi:https://doi.org/10.17188/1316935
The Materials Project. 2020. "Materials Data on Cs2NaAlH6 by Materials Project". United States. doi:https://doi.org/10.17188/1316935. https://www.osti.gov/servlets/purl/1316935. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1316935,
title = {Materials Data on Cs2NaAlH6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NaAlH6 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 H1- atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, faces with four equivalent NaH6 octahedra, and faces with four equivalent AlH6 octahedra. All Cs–H bond lengths are 3.07 Å. Na1+ is bonded to six equivalent H1- atoms to form NaH6 octahedra that share corners with six equivalent AlH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.51 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent NaH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–H bond lengths are 1.80 Å. H1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Na1+, and one Al3+ atom.},
doi = {10.17188/1316935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}