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Title: Materials Data on Na2LiAlH6 by Materials Project

Abstract

Na2LiAlH6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, faces with four equivalent LiH6 octahedra, and faces with four equivalent AlH6 octahedra. All Na–H bond lengths are 2.60 Å. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 1.92 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–H bond lengths are 1.75 Å. H1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Al3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-644092
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; Na2LiAlH6; Al-H-Li-Na
OSTI Identifier:
1280394
DOI:
https://doi.org/10.17188/1280394

Citation Formats

The Materials Project. Materials Data on Na2LiAlH6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280394.
The Materials Project. Materials Data on Na2LiAlH6 by Materials Project. United States. doi:https://doi.org/10.17188/1280394
The Materials Project. 2020. "Materials Data on Na2LiAlH6 by Materials Project". United States. doi:https://doi.org/10.17188/1280394. https://www.osti.gov/servlets/purl/1280394. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1280394,
title = {Materials Data on Na2LiAlH6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2LiAlH6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, faces with four equivalent LiH6 octahedra, and faces with four equivalent AlH6 octahedra. All Na–H bond lengths are 2.60 Å. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 1.92 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–H bond lengths are 1.75 Å. H1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Al3+ atom.},
doi = {10.17188/1280394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}