Modular crystals as modulated structures: the case of the lillianite homologous series

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The use of the superspace formalism is extended to the description and refinement of the homologous series of modular structures with two symmetry-related modules with different orientations. The lillianite homologous series has been taken as a study case. Starting from a commensurate modulated composite description with two basic subsystems corresponding to the two different modules, it is shown how a more efficient description can be achieved using so-called zigzag modulation functions. These linear zigzag modulations, newly implemented in the program JANA2006, have very large fixed amplitudes and introduce in the starting model the two orientations of the underlying module sublattices. We show that a composite approach with this type of function, which treats the cations and anions as two separate subsystems forming a misfit compound, is the most appropriate and robust method for the refinements.
Original languageEnglish
JournalActa Crystallographica. Section B: Structural Science
Volume64
Issue number6
Pages (from-to)684-701
ISSN0108-7681
DOIs
Publication statusPublished - 2008

    Research areas

  • Faculty of Science - modulated structures, misfit compound, superspace formalism, homologous series

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