U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-23720
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Al-Be-H; BeAlH5; crystal structure
- OSTI Identifier:
- 1199686
- DOI:
- https://doi.org/10.17188/1199686
Citation Formats
Materials Data on BeAlH5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199686.
Materials Data on BeAlH5 by Materials Project. United States. doi:https://doi.org/10.17188/1199686
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},
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}
}