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From fluorite to pyrochlore : characterisation of local and average structure of neodymium zirconate, Nd2Zr2O7.

Payne, Julia and Tucker, Matt and Evans, Ivana R (2013) 'From fluorite to pyrochlore : characterisation of local and average structure of neodymium zirconate, Nd2Zr2O7.', Journal of solid state chemistry., 205 . pp. 29-34.


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.

Item Type:Article
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Publisher statement:NOTICE: this is the author’s version of a work that was accepted for publication in Journal of solid state chemistry. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of solid state chemistry, 255, 2013, 10.1016/j.jssc.2013.07.001
Date accepted:No date available
Date deposited:28 January 2015
Date of first online publication:September 2013
Date first made open access:No date available

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