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Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: unrivaled complexity in oxygen vacancy ordering

Clemens, O. and Groting, M. and Witte, R. and Perrez-Mato, J. and Loho, C. and Berry, Frank J. and Kruk, R. and Knight, K.S. and Wright, Adrian J. and Hahn, H. and Slater, Peter R. (2014) Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: unrivaled complexity in oxygen vacancy ordering. Inorganic Chemistry, 53 (12). pp. 5911-2921. ISSN 0020-1669

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URL of Published Version: http://dx.doi.org/10.1021/ic402988y

Identification Number/DOI: 10.1021/ic402988y

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 P2(1)/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 (57)Fe 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.

Type of Work:Article
Date:05 June 2014 (Publication)
School/Faculty:Colleges (2008 onwards) > College of Engineering & Physical Sciences
Department:Chemistry
Keywords:PEROVSKITE, ANION ORDERING, NEUTRON DIFFRACTION
Subjects:QD Chemistry
Institution:University of Birmingham
Copyright Holders:American Chemical Society
ID Code:1489
Refereed:YES
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