U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al5HO8 by Materials Project
Abstract
HAl5O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.87 Å) and three longer (2.05 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is three shorter (1.81 Å) and one longer (1.83 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-626161
- 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; Al5HO8; Al-H-O
- OSTI Identifier:
- 1278572
- DOI:
- https://doi.org/10.17188/1278572
Citation Formats
The Materials Project. Materials Data on Al5HO8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278572.
The Materials Project. Materials Data on Al5HO8 by Materials Project. United States. doi:https://doi.org/10.17188/1278572
The Materials Project. 2020.
"Materials Data on Al5HO8 by Materials Project". United States. doi:https://doi.org/10.17188/1278572. https://www.osti.gov/servlets/purl/1278572. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278572,
title = {Materials Data on Al5HO8 by Materials Project},
author = {The Materials Project},
abstractNote = {HAl5O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.87 Å) and three longer (2.05 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is three shorter (1.81 Å) and one longer (1.83 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms.},
doi = {10.17188/1278572},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}