Stabilization of a Complex Perovskite Superstructure under Ambient Conditions: Influence of Cation Composition and Ordering, and Evaluation as an SOFC Cathode

Demont, A, Dyer, MS ORCID: 0000-0002-4923-3003, Sayers, R, Thomas, MF, Tsiamtsouri, M, Niu, HN, Darling, GR ORCID: 0000-0001-9329-9993, Daoud-Aladine, A, Claridge, JB ORCID: 0000-0003-4849-6714 and Rosseinsky, MJ ORCID: 0000-0002-1910-2483 (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). pp. 6598-6615.

	PDF Stabilization_of_a_Complex_Perovskite_Superstructure_under_Ambient.pdf - Published version Download (1MB)
	PDF Stabilization_of_a_Complex_Perovskite_Superstructure_under_Ambient_Conditions_-_Hi-Res_PDF.pdf - Published version Download (9MB)

Official URL: http://dx.doi.org/10.1021/cm102475n

Abstract

Ba1.6Ca2.3Y1.1Fe5O13 is an Fe3+ 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 Fe3+ charge state, the material is an antiferromagnetic insulator with a Néel 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 Fe3+ 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. © 2010 American Chemical Society.

Item Type:	Article
Additional Information:	CAN 154:92112## TULIP Type: Articles/Papers (Journal) ##
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:	?? QD ??
Divisions:	Faculty of Science and Engineering > School of Physical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	17 Nov 2011 12:27
Last Modified:	16 Dec 2022 05:57
DOI:	10.1021/cm102475n
Publisher's Statement :	© 2010 American Chemical Society
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/4553