Clemens, Oliver ; Gröting, Melanie ; Witte, Ralf ; Perez-Mato, J. Manuel ; Loho, Christoph ; Berry, Frank J. ; Kruk, Robert ; Knight, Kevin S. ; Wright, Adrian J. ; Hahn, Horst ; Slater, Peter R. (2014)
Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering.
In: Inorganic Chemistry, 53 (12)
doi: 10.1021/ic402988y
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2014 |
| Autor(en): | Clemens, Oliver ; Gröting, Melanie ; Witte, Ralf ; Perez-Mato, J. Manuel ; Loho, Christoph ; Berry, Frank J. ; Kruk, Robert ; Knight, Kevin S. ; Wright, Adrian J. ; Hahn, Horst ; Slater, Peter R. |
| Art des Eintrags: | Bibliographie |
| Titel: | Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering |
| Sprache: | Englisch |
| Publikationsjahr: | 16 Juni 2014 |
| Verlag: | ACS Publications |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Inorganic Chemistry |
| Jahrgang/Volume einer Zeitschrift: | 53 |
| (Heft-)Nummer: | 12 |
| DOI: | 10.1021/ic402988y |
| Kurzbeschreibung (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. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Gemeinschaftslabor Nanomaterialien 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 16 Feb 2015 13:19 |
| Letzte Änderung: | 16 Feb 2015 13:19 |
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