Title
Coupled anion and cation ordering in <tex>$Sr_{3}RFe_{4}O_{10.5}$</tex> (R=Y, Ho, Dy) anion-deficientperovskites
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Source (journal)
Journal of solid state chemistry. - London
Volume/pages
183(2010) :12 , p. 2845-2854
ISSN
0022-4596
ISI
000285431100014
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The Sr3RFe4O10.5 (R=Y, Ho, Dy) anion-deficient perovskites were prepared using a solid-state reaction in evacuated sealed silica tubes. Transmission electron microscopy and 57Fe Mössbauer spectroscopy evidenced a complete A-cations and oxygen vacancies ordering. The structure model was further refined by ab initio structure relaxation, based on density functional theory calculations. The compounds crystallize in a tetragonal a≈2√2ap≈11.3 Å, &#1089;≈4&#1089;p≈16 Å unit cell (ap: parameter of the perovskite subcell) with the P42/mnm space group. Oxygen vacancies reside in the (FeO5/4&#9633;3/4) layers, comprising corner-sharing FeO4 tetrahedra and FeO5 tetragonal pyramids, which are sandwiched between the layers of the FeO6 octahedra. Smaller R atoms occupy the 9-fold coordinated position, whereas the 10-fold coordinated positions are occupied by larger Sr atoms. The Fe sublattice is ordered aniferromagnetically up to at least 500 K, while the rare-earth sublattice remains disordered down to 2 K.
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