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Title: Materials Data on Al2O3 by Materials Project

Abstract

Al2O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al2O3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted edge-sharing AlO5 square pyramids. There are a spread of Al–O bond distances ranging from 1.80–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Al3+ and one O2- atom. The O–O bond length is 1.49 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-638765
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:
1279805
DOI:
10.17188/1279805

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Al2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279805.
Persson, Kristin, & Project, Materials. Materials Data on Al2O3 by Materials Project. United States. doi:10.17188/1279805.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Al2O3 by Materials Project". United States. doi:10.17188/1279805. https://www.osti.gov/servlets/purl/1279805. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1279805,
title = {Materials Data on Al2O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Al2O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al2O3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted edge-sharing AlO5 square pyramids. There are a spread of Al–O bond distances ranging from 1.80–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Al3+ and one O2- atom. The O–O bond length is 1.49 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.},
doi = {10.17188/1279805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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