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Title: Materials Data on Al2O3 by Materials Project

Abstract

Al2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra, corners with two equivalent AlO5 square pyramids, and an edgeedge with one AlO5 square pyramid. The corner-sharing octahedra tilt angles range from 14–71°. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 square pyramids that share corners with six AlO6 octahedra, a cornercorner with one AlO5 square pyramid, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Al–O bond distances ranging from 1.81–2.01 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with three AlO5 square pyramids. There are a spread of Al–O bond distances ranging from 1.86–2.23 Å. In the fourth Al3+ site, Al3+ is bonded to five O2-more » atoms to form AlO5 square pyramids that share a cornercorner with one AlO5 square pyramid, corners with three AlO4 tetrahedra, edges with three AlO6 octahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.82–1.93 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with ten AlO6 octahedra and a cornercorner with one AlO5 square pyramid. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Al–O bond distances ranging from 1.80–1.84 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO5 square pyramids, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.00 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, edges with four AlO6 octahedra, and an edgeedge with one AlO5 square pyramid. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight AlO6 octahedra and corners with two equivalent AlO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO5 square pyramids, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO5 square pyramids, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.01 Å. There are fifteen 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 rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a tetrahedral geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-752826
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; Al2O3; Al-O
OSTI Identifier:
1288819
DOI:
https://doi.org/10.17188/1288819

Citation Formats

The Materials Project. Materials Data on Al2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288819.
The Materials Project. Materials Data on Al2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1288819
The Materials Project. 2020. "Materials Data on Al2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1288819. https://www.osti.gov/servlets/purl/1288819. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1288819,
title = {Materials Data on Al2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Al2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra, corners with two equivalent AlO5 square pyramids, and an edgeedge with one AlO5 square pyramid. The corner-sharing octahedra tilt angles range from 14–71°. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 square pyramids that share corners with six AlO6 octahedra, a cornercorner with one AlO5 square pyramid, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Al–O bond distances ranging from 1.81–2.01 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with three AlO5 square pyramids. There are a spread of Al–O bond distances ranging from 1.86–2.23 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 square pyramids that share a cornercorner with one AlO5 square pyramid, corners with three AlO4 tetrahedra, edges with three AlO6 octahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.82–1.93 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with ten AlO6 octahedra and a cornercorner with one AlO5 square pyramid. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Al–O bond distances ranging from 1.80–1.84 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO5 square pyramids, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.00 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, edges with four AlO6 octahedra, and an edgeedge with one AlO5 square pyramid. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight AlO6 octahedra and corners with two equivalent AlO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO5 square pyramids, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO5 square pyramids, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.01 Å. There are fifteen 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 rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a tetrahedral geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.},
doi = {10.17188/1288819},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}