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Title: Materials Data on YScO3 by Materials Project

Abstract

YScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.91 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OY2Sc2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-755165
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YScO3; O-Sc-Y
OSTI Identifier:
1289823
DOI:
https://doi.org/10.17188/1289823

Citation Formats

The Materials Project. Materials Data on YScO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289823.
The Materials Project. Materials Data on YScO3 by Materials Project. United States. doi:https://doi.org/10.17188/1289823
The Materials Project. 2020. "Materials Data on YScO3 by Materials Project". United States. doi:https://doi.org/10.17188/1289823. https://www.osti.gov/servlets/purl/1289823. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1289823,
title = {Materials Data on YScO3 by Materials Project},
author = {The Materials Project},
abstractNote = {YScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.91 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OY2Sc2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms.},
doi = {10.17188/1289823},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}