Order and disorder in cerium-rich ceria-zirconia solid solutions revealed from reverse Monte Carlo analysis of neutron and x-ray total scattering

A reverse Monte Carlo analysis of neutron and x-ray total scattering data from two ceria-zirconia samples composition Ce0.75Zr0.25O2 is performed to analyze the distribution cations examine possibility oxide-ion disorder. For first material, heated in air under moderate conditions (800 °C), structure a single-phase solid-solution with statistical cations, but local tetragonal symmetry found, consistent different coordination preferences Ce Zr. second H2 at 1050 °C followed by reoxidation 400 °C, shows considerable disorder, evidence for oxygen interstitials (Frenkel-ion defects) non-statistical significantly higher concentrations like–like cation nearest neighbors, highlighting existence cation-rich nano-domains. The results highlight dynamic nature this solid-solution, structural evolution upon thermal treatment, which relevance understanding its stability redox catalytic practical applications.