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Title: Materials Data on BaYFe2O5 by Materials Project

Abstract

YBaFe2O5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.44 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Fe+2.50+ atoms. Inmore » the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-542205
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; BaYFe2O5; Ba-Fe-O-Y
OSTI Identifier:
1266458
DOI:
https://doi.org/10.17188/1266458

Citation Formats

The Materials Project. Materials Data on BaYFe2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266458.
The Materials Project. Materials Data on BaYFe2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1266458
The Materials Project. 2020. "Materials Data on BaYFe2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1266458. https://www.osti.gov/servlets/purl/1266458. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1266458,
title = {Materials Data on BaYFe2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {YBaFe2O5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.44 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1266458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}