U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-1183246
- 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-H; AlH3; crystal structure
- OSTI Identifier:
- 1675609
- DOI:
- https://doi.org/10.17188/1675609
Citation Formats
Materials Data on AlH3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1675609.
Materials Data on AlH3 by Materials Project. United States. doi:https://doi.org/10.17188/1675609
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 04:00:00 UTC 2020
@article{osti_1675609,
title = {Materials Data on AlH3 by 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}
}