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Stabilization of a complex perovskite superstructure under ambient conditions: influence of cation composition and ordering, and evaluation as an SOFC cathode

Demont, A.; Dyer, M.S.; Sayers, R.; Thomas, M.F.; Tsiamtsouri, M.; Niu, H.N.; Darling, G.R.; Daoud-Aladine, A.; Claridge, J.B. and Rosseinsky, M.J. (2010) Stabilization of a complex perovskite superstructure under ambient conditions: influence of cation composition and ordering, and evaluation as an SOFC cathode. Chemistry of Materials, 22 (24). 6598-6615 . ISSN 1520-5002 (Online); 0897-4756 (Print)

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Cited 4 times in WoS

Abstract

Ba1.6Ca2.3Y1.1Fe5O13 is an Fe3þ oxide adopting a complex perovskite superstructure, which is an ordered intergrowth between the Ca2Fe2O5 and YBa2Fe3O8 structures featuring octahedral, square pyramidal, and tetrahedral B sites and three distinct A site environments. The distribution of A site cations was evaluated by combined neutron and X-ray powder diffraction. Consistent with the Fe3þ charge state, the material is an antiferromagnetic insulator with a N�eel temperature of 480-485 �C and has a relatively low d.c. conductivity of 2.06 S cm-1 at 700 �C. The observed area specific resistance in symmetrical cell cathodes with the samarium-doped ceria electrolyte is 0.87 Ω cm2 at 700 �C, consistent with the square pyramidal Fe3þ layer favoring oxide ion formation and mobility in the oxygen reduction reaction. Density functional theory calculations reveal factors favoring the observed cation ordering and its influence on the electronic structure, in particular the frontier occupied and unoccupied electronic states.

Item Type:Article
Additional Information:Online Publication Date: December 6, 2010. Issue date: December 28, 2010. This is the published PDF and is available on Open Access. Persons wishing to use this work must comply with the ACS Author Choice policy available at http://pubs.acs.org/userimages/ContentEditor/1218220609981/authorchoice_form.pdf .
Uncontrolled Keywords:COMPLEX PEROVSKITES; A-SITE CATIONS; AMBIENT CONDITIONS; symmmetrical cell cathodes; CATION ORDERING; DENSITY FUNCTIONAL THEORY CALCULATIONS; OXIDE IONS; OXYGEN REDUCTION RATES; electronic states
Subjects:Q Science > QD Chemistry
Departments, Research Centres and Related Units:Academic Faculties, Institutes and Research Centres > Faculty of Science > Department of Chemistry
DOI:10.1021/cm102475n
Publisher's Statement:© 2010 American Chemical Society
Related URLs:
Refereed:Yes
Status:Published
ID Code:4553
Deposited On:17 Nov 2011 12:27
Last Modified:21 Nov 2011 15:40

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