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

•The first total scattering and RMC modelling study of Nd2Zr2O7.•Demonstration that the synthetic route influences the crystal structure adopted.•Insight into the importance of total scattering in studies of complex superstructures, especially for nano-sized materials.

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.

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