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Title: Materials Data on BaSmFeCuO5 by Materials Project

Abstract

SmBaCuFeO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.93 Å) Ba–O bond lengths. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.51 Å) Sm–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.04 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (1.97 Å) and one longer (2.48 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OSm2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+,more » two equivalent Sm3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-1214324
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; BaSmFeCuO5; Ba-Cu-Fe-O-Sm
OSTI Identifier:
1740584
DOI:
https://doi.org/10.17188/1740584

Citation Formats

The Materials Project. Materials Data on BaSmFeCuO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740584.
The Materials Project. Materials Data on BaSmFeCuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1740584
The Materials Project. 2020. "Materials Data on BaSmFeCuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1740584. https://www.osti.gov/servlets/purl/1740584. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740584,
title = {Materials Data on BaSmFeCuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {SmBaCuFeO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.93 Å) Ba–O bond lengths. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.51 Å) Sm–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.04 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (1.97 Å) and one longer (2.48 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OSm2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Cu2+ atom.},
doi = {10.17188/1740584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}