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Title: Materials Data on Al2O3 by Materials Project

Abstract

Al2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–2.42 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Al–O bond distances ranging from 1.93–1.97 Å. In the fourth 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 1.79–2.41 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.79–2.01 Å. In themore » 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 1.78–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-782035
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Al2O3; Al-O
OSTI Identifier:
1307619
DOI:
https://doi.org/10.17188/1307619

Citation Formats

The Materials Project. Materials Data on Al2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307619.
The Materials Project. Materials Data on Al2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1307619
The Materials Project. 2020. "Materials Data on Al2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1307619. https://www.osti.gov/servlets/purl/1307619. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1307619,
title = {Materials Data on Al2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Al2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–2.42 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Al–O bond distances ranging from 1.93–1.97 Å. In the fourth 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 1.79–2.41 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.79–2.01 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 1.78–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids.},
doi = {10.17188/1307619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}