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Durham University

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Publication details for Prof. Ivana Evans

Payne, Julia, Tucker, Matt & Evans, Ivana R (2013). From Fluorite to Pyrochlore: Characterisation of Local and Average Structure of Neodymium Zirconate, Nd2Zr2O7. Journal of Solid State Chemistry 205: 29-34.

Author(s) from Durham


The structural characterisation of Nd2Zr2O7 prepared via a precursor route was performed using a combination of local and average structure probes (neutron total scattering, X-ray and neutron diffraction). We present the first total scattering and reverse Monte Carlo (RMC) modelling study of Nd2Zr2O7, which provides compelling evidence for the adoption of a disordered fluorite-type structure by Nd2Zr2O7 prepared by a low-temperature precursor route. Annealing the material at high temperatures leads to a transformation to a pyrochlore-type structure; however, Rietveld refinement using powder neutron diffraction data shows that the oxygen sublattice retains a degree of disorder.