Materials Data on BaAlH5 by Materials Project
Abstract
BaAlH5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to fourteen H1- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.05 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–H bond distances ranging from 1.70–1.82 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-644097
- 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; BaAlH5; Al-Ba-H
- OSTI Identifier:
- 1280395
- DOI:
- https://doi.org/10.17188/1280395
Citation Formats
The Materials Project. Materials Data on BaAlH5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280395.
The Materials Project. Materials Data on BaAlH5 by Materials Project. United States. doi:https://doi.org/10.17188/1280395
The Materials Project. 2020.
"Materials Data on BaAlH5 by Materials Project". United States. doi:https://doi.org/10.17188/1280395. https://www.osti.gov/servlets/purl/1280395. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1280395,
title = {Materials Data on BaAlH5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaAlH5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to fourteen H1- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.05 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–H bond distances ranging from 1.70–1.82 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.},
doi = {10.17188/1280395},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2020},
month = {Fri Jul 24 00:00:00 EDT 2020}
}