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Title: Materials Data on BeAlH5 by Materials Project

Abstract

BeAlH5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with four equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. All Be–H bond lengths are 1.43 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent AlH6 octahedra and corners with four equivalent BeH4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–H bond distances ranging from 1.71–1.73 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Be2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ and one Al3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-23720
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; BeAlH5; Al-Be-H
OSTI Identifier:
1199686
DOI:
https://doi.org/10.17188/1199686

Citation Formats

The Materials Project. Materials Data on BeAlH5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199686.
The Materials Project. Materials Data on BeAlH5 by Materials Project. United States. doi:https://doi.org/10.17188/1199686
The Materials Project. 2020. "Materials Data on BeAlH5 by Materials Project". United States. doi:https://doi.org/10.17188/1199686. https://www.osti.gov/servlets/purl/1199686. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1199686,
title = {Materials Data on BeAlH5 by Materials Project},
author = {The Materials Project},
abstractNote = {BeAlH5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with four equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. All Be–H bond lengths are 1.43 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent AlH6 octahedra and corners with four equivalent BeH4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–H bond distances ranging from 1.71–1.73 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Be2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ and one Al3+ atom.},
doi = {10.17188/1199686},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}