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Title: Materials Data on AlH3 by Materials Project

Abstract

AlH3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Al–H bond distances ranging from 1.72–1.74 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There is four shorter (1.73 Å) and two longer (1.74 Å) Al–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1183246
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; AlH3; Al-H
OSTI Identifier:
1675609
DOI:
https://doi.org/10.17188/1675609

Citation Formats

The Materials Project. Materials Data on AlH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1675609.
The Materials Project. Materials Data on AlH3 by Materials Project. United States. doi:https://doi.org/10.17188/1675609
The Materials Project. 2020. "Materials Data on AlH3 by Materials Project". United States. doi:https://doi.org/10.17188/1675609. https://www.osti.gov/servlets/purl/1675609. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1675609,
title = {Materials Data on AlH3 by Materials Project},
author = {The Materials Project},
abstractNote = {AlH3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Al–H bond distances ranging from 1.72–1.74 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There is four shorter (1.73 Å) and two longer (1.74 Å) Al–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1675609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}