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Title: Materials Data on Al2O3 by Materials Project

Abstract

Al2O3 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one Al2O3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.75 Å) and three longer (2.42 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.82 Å) and three longer (2.11 Å) Al–O bond length. 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 46–50°. There is three shorter (1.85 Å) and three longer (2.07 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six Al3+ atoms.

Publication Date:
Other Number(s):
mp-985587
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:
1316727
DOI:
https://doi.org/10.17188/1316727

Citation Formats

The Materials Project. Materials Data on Al2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316727.
The Materials Project. Materials Data on Al2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1316727
The Materials Project. 2020. "Materials Data on Al2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1316727. https://www.osti.gov/servlets/purl/1316727. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1316727,
title = {Materials Data on Al2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Al2O3 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one Al2O3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.75 Å) and three longer (2.42 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.82 Å) and three longer (2.11 Å) Al–O bond length. 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 46–50°. There is three shorter (1.85 Å) and three longer (2.07 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six Al3+ atoms.},
doi = {10.17188/1316727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}