Stacking faults and superstructures in a layered brownmillerite

H. Krüger*, S. Stöber, T. R. Welberry, R. L. Withers, J. D. Fitz Gerald

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    9 Citations (Scopus)


    Single crystals of Ca 4Fe 2Mn 0.5Ti 0.5O 9 have been synthesized using a flux method. The structural characterization using single-crystal X-ray diffraction revealed the space group Amma and unit-cell dimensions of a = 5.3510 (6), b = 26.669 (3), c = 5.4914 (6) Å. The structure is isotypic with Sr 3NdFe 3O 9 [Barrier et al. (2005). Chem. Mater. 17, 6619-6623] and exhibits separated brownmillerite-type layers. One-dimensional diffuse scattering shows that the unit cell is doubled along c by alternating the intra-layer order of tetrahedral chains, causing stacking faults along the b direction. A computer simulation was performed, proving that the observed intensity variations along the diffuse scattering rods originates from two different local structures depending on the configuration of the tetrahedral chains. Selected-area electron diffraction experiments exhibit well ordered regions characterized by satellite reflections corresponding to two different superstructures. Both superstructures can be described using the superspace group A21/m(0βγ)0s, with γ = 0.5 and β ≃ 0.27 or β = 0.

    Original languageEnglish
    Pages (from-to)476-485
    Number of pages10
    JournalActa Crystallographica Section B: Structural Science
    Issue number6
    Publication statusPublished - Dec 2011


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