X-ray and neutron total scattering analysis of H sub(y). (Bi sub(0.2)Ca sub(0.55)Sr sub(0.25))(Ag sub(0.25)Na sub(0.75))Nb sub( 3)O sub(10).xH sub(2) O perovskite nanosheet booklets with stacking disorder

Ion-exchanged Aurivillius materials form perovskite nanosheet booklets wherein well-defined bi-periodic sheets, with ~11.5 Aa thickness, exhibit extensive stacking disorder. The perovskite layer contents were defined initially using combined synchrotron X-ray and neutron Rietveld refinement of the p...

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Bibliographic Details
Published in:Powder diffraction 2016-06, Vol.31 (2), p.126-134
Main Authors: Metz, Peter, Koch, Robert, Cladek, Bernadette, Page, Katharine, Neuefeind, Joerg, Misture, Scott
Format: Article
Language:English
Subjects:
Computer simulation
Disorders
Nanostructure
Perovskites
Portable document format
Scattering
Stacking
X-rays
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Summary:Ion-exchanged Aurivillius materials form perovskite nanosheet booklets wherein well-defined bi-periodic sheets, with ~11.5 Aa thickness, exhibit extensive stacking disorder. The perovskite layer contents were defined initially using combined synchrotron X-ray and neutron Rietveld refinement of the parent Aurivillius structure. The structure of the subsequently ion-exchanged material, which is disordered in its stacking sequence, is analyzed using both pair distribution function (PDF) analysis and recursive method simulations of the scattered intensity. Combined X-ray and neutron PDF refinement of supercell stacking models demonstrates sensitivity of the PDF to both perpendicular and transverse stacking vector components. Further, hierarchical ensembles of stacking models weighted by a standard normal distribution are demonstrated to improve PDF fit over 1-25 Aa. Recursive method simulations of the X-ray scattering profile demonstrate agreement between the real space stacking analysis and more conventional reciprocal space methods. The local structure of the perovskite sheet is demonstrated to relax only slightly from the Aurivillius structure after ion exchange.
ISSN:0885-7156
1945-7413
DOI:10.1017/S0885715616000129