U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al2O3 by Materials Project
Abstract
Al2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four equivalent AlO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.82–2.02 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent AlO5 trigonal bipyramids, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms.
- Publication Date:
- Other Number(s):
- mp-754531
- 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-O; Al2O3; crystal structure
- OSTI Identifier:
- 1289461
- DOI:
- https://doi.org/10.17188/1289461
Citation Formats
Materials Data on Al2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289461.
Materials Data on Al2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1289461
2020.
"Materials Data on Al2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1289461. https://www.osti.gov/servlets/purl/1289461. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1289461,
title = {Materials Data on Al2O3 by Materials Project},
abstractNote = {Al2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four equivalent AlO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.82–2.02 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent AlO5 trigonal bipyramids, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms.},
doi = {10.17188/1289461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}