ISIS Neutron and Muon Source Data Journal

Local structure and oxygen nonstoichiometry in the cubic Ba0.5Sr0.5Co0.8Fe0.2O3-d perovskite: Total scattering study

Abstract: Oxygen nonstoichiometry (d) of perovskite-type Ba0.5Sr0.5Co0.8Fe0.2O3-d (BSCF) was recently studied by combination of TGA, coulometric titration and neutron diffraction (ND). Analysis of the results revealed that the standard Rietveld refinement of ND data yielded strongly overestimated d values compared to other methods. Uncertainty of oxygen content from ND data was attributed to a strong diffuse scattering (ignored in Bragg diffraction refinement) leading to underestimated oxygen occupancy. A possible way to overcome the limitation of diffraction method is to use the total scattering approach, which is sensitive to local structure and accounts for the diffuse component. In the proposed experiment, we would like to collect ND patterns for BSCF, above the transition to paramagnetic phase, up to high momentum transfer sufficient to extract the accurate pair distribution function (PDF).

Principal Investigator: Dr Aleksey Yaremchenko
Local Contact: Dr Helen Playford
Experimenter: Dr Dmitry Khalyavin

DOI: 10.5286/ISIS.E.RB1720196

ISIS Experiment Number: RB1720196

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Aleksey Yaremchenko et al; (2017): Local structure and oxygen nonstoichiometry in the cubic Ba0.5Sr0.5Co0.8Fe0.2O3-d perovskite: Total scattering study, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1720196

Data is released under the CC-BY-4.0 license.