Materials Data on Al2O3 by Materials Project
Al2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.29 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.13 Å. In the fourth Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.45–2.00 Å. In the fifth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.69–2.02 Å. In the sixth 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 1.81–2.33 Å. In the seventh Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.64–2.10 Å. In the eighth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.57–2.06 Å. In the ninth 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 1.79–2.40 Å. In the tenth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.81–2.17 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.64–2.21 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–89°. There are a spread of Al–O bond distances ranging from 1.57–2.01 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–O bond distances ranging from 1.50–2.16 Å. In the fourteenth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.62–2.21 Å. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Al–O bond distances ranging from 1.47–2.09 Å. In the sixteenth Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three 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:
- 1283977
- Report Number(s):
- mp-684713
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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