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

For the first material, heated in air under moderate conditions (800 oC), the structure is a single-phase solid-solution with the statistical distribution of cations, but local tetragonal symmetry is found, consistent with the different coordination preferences of Ce and Zr.

For the second material, heated under H2 at 1050 oC followed by re-oxidation at 400 oC, the structure shows considerable disorder, with evidence for oxygen interstitials (Frenkel-ion defects) and a non-statistical distribution of cations with significantly higher concentrations of like-like cation nearest neighbours highlighting the existence of cation-rich nano-domains. The results highlight the dynamic nature of this solid-solution, with structural evolution upon thermal treatment, which is of relevance to understanding its stability under redox catalytic conditions in practical applications.