Uncertainty of oxygen content in highly nonstoichiometric oxides from neutron diffraction data: example of perovskite-type Ba0.5Sr0.5Co0.8Fe0.2O3-delta
authors Yaremchenko, AA; Khalyavin, DD; Patrakeev, MV
nationality International
journal JOURNAL OF MATERIALS CHEMISTRY A
keywords HIGH-TEMPERATURE; FUEL-CELLS; INTERMEDIATE TEMPERATURES; ELECTRICAL-CONDUCTIVITY; CHEMICAL EXPANSION; POWDER DIFFRACTION; EXCHANGE KINETICS; CRYSTAL-STRUCTURE; BSCF PEROVSKITE; PHASE-STABILITY
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.
publisher ROYAL SOC CHEMISTRY
issn 2050-7488
year published 2017
volume 5
issue 7
beginning page 3456
ending page 3463
digital object identifier (doi) 10.1039/c6ta10236k
web of science category Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary
subject category Chemistry; Energy & Fuels; Materials Science
unique article identifier WOS:000395077600043
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  impact metrics
times cited (wos core): 0
journal impact factor (jcr 2016): 8.867
5 year journal impact factor (jcr 2016): 8.824
category normalized journal impact factor percentile (jcr 2016): 93.156
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