DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on SmFeO3 by Materials Project

Abstract

SmFeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SmO6 pentagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.31–2.44 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.93 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Fe3+ atom. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OSm2Fe2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1105437
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; SmFeO3; Fe-O-Sm
OSTI Identifier:
1719644
DOI:
https://doi.org/10.17188/1719644

Citation Formats

The Materials Project. Materials Data on SmFeO3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1719644.
The Materials Project. Materials Data on SmFeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1719644
The Materials Project. 2018. "Materials Data on SmFeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1719644. https://www.osti.gov/servlets/purl/1719644. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1719644,
title = {Materials Data on SmFeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {SmFeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SmO6 pentagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.31–2.44 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.93 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Fe3+ atom. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OSm2Fe2 tetrahedra.},
doi = {10.17188/1719644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}