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Title: Materials Data on YbAlO3 by Materials Project

Abstract

YbAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent YbO6 octahedra. All Yb–O bond lengths are 2.30 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent YbO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.79 Å) and three longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Yb3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-759116
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; YbAlO3; Al-O-Yb
OSTI Identifier:
1291349
DOI:
10.17188/1291349

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on YbAlO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291349.
Persson, Kristin, & Project, Materials. Materials Data on YbAlO3 by Materials Project. United States. doi:10.17188/1291349.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on YbAlO3 by Materials Project". United States. doi:10.17188/1291349. https://www.osti.gov/servlets/purl/1291349. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1291349,
title = {Materials Data on YbAlO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {YbAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent YbO6 octahedra. All Yb–O bond lengths are 2.30 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent YbO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.79 Å) and three longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Yb3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms.},
doi = {10.17188/1291349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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