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Title: Materials Data on Na2LiAlH6 by Materials Project

Abstract

Na2LiAlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.30–2.59 Å. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.98 Å) and two longer (1.99 Å) Li–H bond length. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Al–H bond lengths are 1.76 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the second H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Li1+, and one Al3+ atom.

Publication Date:
Other Number(s):
mp-24413
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2LiAlH6; Al-H-Li-Na
OSTI Identifier:
1184539
DOI:
https://doi.org/10.17188/1184539

Citation Formats

The Materials Project. Materials Data on Na2LiAlH6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1184539.
The Materials Project. Materials Data on Na2LiAlH6 by Materials Project. United States. doi:https://doi.org/10.17188/1184539
The Materials Project. 2020. "Materials Data on Na2LiAlH6 by Materials Project". United States. doi:https://doi.org/10.17188/1184539. https://www.osti.gov/servlets/purl/1184539. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1184539,
title = {Materials Data on Na2LiAlH6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2LiAlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.30–2.59 Å. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.98 Å) and two longer (1.99 Å) Li–H bond length. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Al–H bond lengths are 1.76 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the second H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Li1+, and one Al3+ atom.},
doi = {10.17188/1184539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}