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Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering

Clemens, Oliver and Gröting, Melanie and Witte, Ralf and Perez-Mato, J. Manuel and Loho, Christoph and Berry, Frank J. and Kruk, Robert and Knight, Kevin S. and Wright, Adrian J. and Hahn, Horst and Slater, Peter R. (2014):
Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering.
In: Inorganic Chemistry, ACS Publications, pp. 5911-5921, 53, (12), ISSN 0020-1669,
[Online-Edition: http://dx.doi.org/10.1021/ic402988y],
[Article]

Abstract

We report here on the characterization of the vacancy-ordered perovskite-type structure of BaFeO2.5 by means of combined Rid-veld analysis of powder X-ray and neutron diffraction data. The compound crystallizes in the monoclinic space group P2(1)/c [a = 6.9753(1) angstrom, b = 11.7281(2), c = 23.4507(4) angstrom, beta = 98.813(1)degrees, and Z = 28] containing seven crystallographically different iron atoms. The coordination scheme is determined to be Ba7(FeO4/(2)),(FeO3/2O1/1)(3)(FeO5/2)(2)(FeO6/2)(1) = Ba7Fe1[6],(Fe2Fe4O17.5)-Fe-[4]-O-[4] and is in agreement with the Fe-57 Mossbauer 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 ABX(2.5) 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.

Item Type: Article
Erschienen: 2014
Creators: Clemens, Oliver and Gröting, Melanie and Witte, Ralf and Perez-Mato, J. Manuel and Loho, Christoph and Berry, Frank J. and Kruk, Robert and Knight, Kevin S. and Wright, Adrian J. and Hahn, Horst and Slater, Peter R.
Title: Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering
Language: English
Abstract:

We report here on the characterization of the vacancy-ordered perovskite-type structure of BaFeO2.5 by means of combined Rid-veld analysis of powder X-ray and neutron diffraction data. The compound crystallizes in the monoclinic space group P2(1)/c [a = 6.9753(1) angstrom, b = 11.7281(2), c = 23.4507(4) angstrom, beta = 98.813(1)degrees, and Z = 28] containing seven crystallographically different iron atoms. The coordination scheme is determined to be Ba7(FeO4/(2)),(FeO3/2O1/1)(3)(FeO5/2)(2)(FeO6/2)(1) = Ba7Fe1[6],(Fe2Fe4O17.5)-Fe-[4]-O-[4] and is in agreement with the Fe-57 Mossbauer 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 ABX(2.5) 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.

Journal or Publication Title: Inorganic Chemistry
Volume: 53
Number: 12
Publisher: ACS Publications
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science > Joint Research Laboratory Nanomaterials
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 16 Feb 2015 13:19
Official URL: http://dx.doi.org/10.1021/ic402988y
Identification Number: doi:10.1021/ic402988y
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