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Title: Materials Data on Al2O3 by Materials Project

Abstract

Al2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Al–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 tetrahedra. In the second O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. 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.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776490
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:
1304286
DOI:
10.17188/1304286

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Al2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304286.
Persson, Kristin, & Project, Materials. Materials Data on Al2O3 by Materials Project. United States. doi:10.17188/1304286.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Al2O3 by Materials Project". United States. doi:10.17188/1304286. https://www.osti.gov/servlets/purl/1304286. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304286,
title = {Materials Data on Al2O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Al2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Al–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 tetrahedra. In the second O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. 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.},
doi = {10.17188/1304286},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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