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Title: Materials Data on Li3AlH6 by Materials Project

Abstract

Li3AlH6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form distorted LiH6 pentagonal pyramids that share corners with two AlH6 octahedra, corners with four equivalent LiH6 pentagonal pyramids, edges with two AlH6 octahedra, and edges with four equivalent LiH6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Li–H bond distances ranging from 1.90–2.08 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 pentagonal pyramids and edges with six equivalent LiH6 pentagonal pyramids. All Al–H bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 pentagonal pyramids and edges with six equivalent LiH6 pentagonal pyramids. All Al–H bond lengths are 1.75 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted see-saw-like geometry to three equivalent Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded tomore » three equivalent Li1+ and one Al3+ atom to form a mixture of edge and corner-sharing HLi3Al trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-31096
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; Li3AlH6; Al-H-Li
OSTI Identifier:
1205422
DOI:
https://doi.org/10.17188/1205422

Citation Formats

The Materials Project. Materials Data on Li3AlH6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205422.
The Materials Project. Materials Data on Li3AlH6 by Materials Project. United States. doi:https://doi.org/10.17188/1205422
The Materials Project. 2020. "Materials Data on Li3AlH6 by Materials Project". United States. doi:https://doi.org/10.17188/1205422. https://www.osti.gov/servlets/purl/1205422. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1205422,
title = {Materials Data on Li3AlH6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3AlH6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form distorted LiH6 pentagonal pyramids that share corners with two AlH6 octahedra, corners with four equivalent LiH6 pentagonal pyramids, edges with two AlH6 octahedra, and edges with four equivalent LiH6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Li–H bond distances ranging from 1.90–2.08 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 pentagonal pyramids and edges with six equivalent LiH6 pentagonal pyramids. All Al–H bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 pentagonal pyramids and edges with six equivalent LiH6 pentagonal pyramids. All Al–H bond lengths are 1.75 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted see-saw-like geometry to three equivalent Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded to three equivalent Li1+ and one Al3+ atom to form a mixture of edge and corner-sharing HLi3Al trigonal pyramids.},
doi = {10.17188/1205422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}