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. ISSN 0897-4756, 1520-5002

	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)

Abstract

Ba<inf>1.6</inf>Ca<inf>2.3</inf>Y<inf>1.1</inf>Fe<inf>5</inf>O<inf>13</inf> is an Fe³⁺ oxide adopting a complex perovskite superstructure, which is an ordered intergrowth between the Ca<inf>2</inf>Fe<inf>2</inf>O<inf>5</inf> and YBa<inf>2</inf>Fe<inf>3</inf>O<inf>8</inf> 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:	3402 Inorganic Chemistry, 34 Chemical Sciences, 3406 Physical Chemistry
Subjects:	?? QD ??
Divisions:	Faculty of Science & Engineering > School of Physical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	17 Nov 2011 12:27
Last Modified:	16 Jun 2026 06:04
DOI:	10.1021/cm102475n
Publisher's Statement :	© 2010 American Chemical Society
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/4553
Disclaimer:	The University of Liverpool is not responsible for content contained on other websites from links within repository metadata. Please contact us if you notice anything that appears incorrect or inappropriate.