NDLI: Identifying the local structural units in La0.5Ba0.5MnO2.5 and BaY0.25Fe0.75O2.5 through the neutron pair distribution function

Content Provider	Royal Society of Chemistry (RSC)
Author	Luo, Kun Thompson, Corey M. Greedan, John E. Hayward, Michael A. King, Graham
Copyright Year	2017
Abstract	Neutron pair distribution function data are used to investigate the local structures of two oxygen deficient perovskites with simple cubic crystal structures. La0.5Ba0.5MnO2.5 is found to have alternating layers of MnO6 octahedra and MnO4 tetrahedra, making it similar to other members of the La1−xBaxMnO2.5 series with smaller x values which have brownmillerite crystal structures. Our fitting results suggest that La0.5Ba0.5MnO2.5 is not locally similar to any one brownmillerite structure type but instead has a variety of intra-layer and inter-layer relationships. We propose that this could be due to short range segregation of the much differently sized La3+ and Ba2+ cations, which creates significantly different inter-layer distances. BaY0.25Fe0.75O2.5 is found not to have a brownmillerite-type local structure but rather seems to consist of structural units which are similar to Ba3YFe2O7.5, an earlier member of the BanYFen−1O2.5n series. The PDF analysis shows that there are never neighboring Y atoms and that the O vacancies lie exclusively between Fe atoms, such that Y is always octahedrally coordinated. The PDF also suggests that there are more tetrahedral Fe than expected, which could be due to the presence of terminal O atoms in Fe centered dimeric units, similar to what is found in Ba3YFe2O7.5.
Starting Page	1145
Ending Page	1152
Page Count	8
File Format	HTM / HTML PDF
ISSN	14779226
Volume Number	46
Issue Number	4
Journal	Dalton Transactions
DOI	10.1039/c6dt04291k
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Pair distribution function Oxygen Cubic crystal system Octahedron Tetrahedron Brownmillerite Probability density function
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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