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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Berry, Frank J.
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Publications (6/6 displayed)
- 2015Synthesis and characterization of novel Ge doped Sr1−yCayFeO3−δ SOFC cathode materialscitations
- 2014Crystallographic and magnetic structure of the perovskite-type compound BaFeO2.5 : unrivaled complexity in oxygen vacancy orderingcitations
- 2013Investigation into the effect of Si doping on the performance of SrFeO3−δ SOFC electrode materialscitations
- 2008Synthesis and structural investigation of a new oxide fluoride of composition Ba2SnO2.5F3·xH2O (x≈0.5)citations
- 2002Tin-, titanium-, and magnesium-doped alpha-Cr2O3: characterisation and rationalisation of the structurescitations
- 2002Prediction of defect structure in lithiated tin- and titanium-doped alpha-Fe2O3 using atomistic simulationcitations
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article
Crystallographic and magnetic structure of the perovskite-type compound BaFeO2.5 : unrivaled complexity in oxygen vacancy ordering
Abstract
We report here on the characterization of the vacancy-ordered perovskite-type structure of BaFeO2.5 by means of combined Rietveld analysis of powder X-ray and neutron diffraction data. The compound crystallizes in the monoclinic space group P21/c [a = 6.9753(1) Å, b = 11.7281(2) Å, c = 23.4507(4) Å, β = 98.813(1)°, and Z = 28] containing seven crystallographically different iron atoms. The coordination scheme is determined to be Ba7(FeO4/2)1(FeO3/2O1/1)3(FeO5/2)2(FeO6/2)1 = Ba7Fe[6]1Fe[5]2Fe[4]4O17.5 and is in agreement with the 57Fe Mössbauer spectra and density functional theory based calculations. To our knowledge, the structure of BaFeO2.5 is the most complicated perovskite-type superstructure reported so far (largest primitive cell, number of ABX2.5 units per unit cell, and number of different crystallographic sites). The magnetic structure was determined from the powder neutron diffraction data and can be understood in terms of “G-type” antiferromagnetic ordering between connected iron-containing polyhedra, in agreement with field-sweep and zero-field-cooled/field-cooled measurements.