Materials Data on Al2O3 by Materials Project
Al2O3 is Corundum-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.85 Å) and three longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of corner and face-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. All Al–O bond lengths are 1.94 Å. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Al–O bond lengths are 1.94 Å. O2- is bonded to four Al3+ atoms to form a mixture of corner and edge-sharing OAl4 trigonal pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1289825
- Report Number(s):
- mp-755175
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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