Journal of Applied Crystallography

Volume 47, Part 2 (April 2014)


research papers



J. Appl. Cryst. (2014). 47, 552-560    [ doi:10.1107/S1600576714000375 ]

Modelling and quantification of intergrowth in [gamma]-MnO2 by laboratory pair distribution function analysis

K. Galliez, P. Deniard, P.-E. Petit, D. Lambertin, F. Bart and S. Jobic

Abstract: [gamma]-MnO2 is a material formed by random intergrowth of two phases, [beta]-MnO2 and R-MnO2. It is demonstrated here on seven [gamma]-MnO2 samples that pair distribution function analysis using a conventional X-ray diffraction setup (Bragg-Brentano geometry with a molybdenum anode) allows the quantification of this intergrowth simply via a simulation of the actual material by a mixture of [beta]-MnO2 and R-MnO2 phases. Although this method does not take into account specifically the relaxed distances in the vicinity of the intergrowth zone, it is found to be very robust, accurate and in full agreement with the widely used quantification based on the empirical approach of Chabre & Pannetier [Prog. Solid State Chem. (1995), 23, 1-130].

Keywords: pair distribution function; manganese oxides; intergrowth; quantification.


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Study of elemental sulfur


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