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Title: Materials Data on YScO3 by Materials Project

Abstract

YScO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent ScO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.32 Å. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent ScO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.07 Å) and two longer (2.08 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Sc3+ atom to form a mixture of corner and edge-sharing OY3Sc tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sc3+ atoms.

Publication Date:
Other Number(s):
mp-768479
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; YScO3; O-Sc-Y
OSTI Identifier:
1298431
DOI:
https://doi.org/10.17188/1298431

Citation Formats

The Materials Project. Materials Data on YScO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298431.
The Materials Project. Materials Data on YScO3 by Materials Project. United States. doi:https://doi.org/10.17188/1298431
The Materials Project. 2020. "Materials Data on YScO3 by Materials Project". United States. doi:https://doi.org/10.17188/1298431. https://www.osti.gov/servlets/purl/1298431. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1298431,
title = {Materials Data on YScO3 by Materials Project},
author = {The Materials Project},
abstractNote = {YScO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent ScO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.32 Å. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent ScO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.07 Å) and two longer (2.08 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Sc3+ atom to form a mixture of corner and edge-sharing OY3Sc tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sc3+ atoms.},
doi = {10.17188/1298431},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}