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Title: Materials Data on SmYO3 by Materials Project

Abstract

SmYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five equivalent YO6 octahedra, corners with six equivalent SmO6 octahedra, edges with two equivalent YO6 octahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–76°. There are a spread of Sm–O bond distances ranging from 2.31–2.54 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five equivalent SmO6 octahedra, corners with six equivalent YO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Y–O bond distances ranging from 2.26–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the third O2-more » site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-755685
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; SmYO3; O-Sm-Y
OSTI Identifier:
1290157
DOI:
10.17188/1290157

Citation Formats

The Materials Project. Materials Data on SmYO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290157.
The Materials Project. Materials Data on SmYO3 by Materials Project. United States. doi:10.17188/1290157.
The Materials Project. 2020. "Materials Data on SmYO3 by Materials Project". United States. doi:10.17188/1290157. https://www.osti.gov/servlets/purl/1290157. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290157,
title = {Materials Data on SmYO3 by Materials Project},
author = {The Materials Project},
abstractNote = {SmYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five equivalent YO6 octahedra, corners with six equivalent SmO6 octahedra, edges with two equivalent YO6 octahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–76°. There are a spread of Sm–O bond distances ranging from 2.31–2.54 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five equivalent SmO6 octahedra, corners with six equivalent YO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Y–O bond distances ranging from 2.26–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 trigonal pyramids.},
doi = {10.17188/1290157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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