abstract
Neutron powder diffraction is a powerful technique for probing oxygen in nonstoichiometric oxides, but often gives lower oxygen occupancy compared to traditional characterization methods. In this work, the oxygen nonstoichiometry of a model oxide system, cubic perovskite-type Ba0.5Sr0.5Co0.8Fe0.2O3-delta (BSCF), was studied by thermogravimetric analysis, coulometric titration and room-temperature neutron diffraction, with the aim to identify the possible cause of such a discrepancy. Comparative analysis of the obtained results and available literature data indicates that the Rietveld refinement of neutron diffraction data yields strongly overestimated delta values, by 0.20-0.31 oxygen atoms per formula unit, compared to other methods. The uncertainty of oxygen content in BSCF from the neutron diffraction data is discussed in terms of strong diffuse scattering leading to undervalued oxygen occupancy in a standard Rietveld refinement.
keywords
HIGH-TEMPERATURE; FUEL-CELLS; INTERMEDIATE TEMPERATURES; ELECTRICAL-CONDUCTIVITY; CHEMICAL EXPANSION; POWDER DIFFRACTION; EXCHANGE KINETICS; CRYSTAL-STRUCTURE; BSCF PEROVSKITE; PHASE-STABILITY
subject category
Chemistry; Energy & Fuels; Materials Science
authors
Yaremchenko, AA; Khalyavin, DD; Patrakeev, MV
our authors
Aleksey Yaremchenko
Principal ResearcherProjects
acknowledgements
A.Y. would like to acknowledge financial support from the FCT, Portugal (project IF/01072/2013/CP1162/CT0001 and project CICECO-Aveiro Institute of Materials POCI-01-0145-FEDER-007679 (FCT ref. UID/CTM/50011/2013), financed by national funds through the FCT/MEC and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement).