Materials Data on Al2O3 by Materials Project
Al2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–2.14 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–2.13 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four Al3+ atoms. In the second O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms.
- 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:
- 1280117
- Report Number(s):
- mp-642363
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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