2026-10-11T20:21:20Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33859303 2026-09-16T15:44:37Z portal_1197 item_type_3 month_year_09_2026

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 Richard I. Walton (1328463) Cerium oxide crystals Zirconium oxide Theory of distributions (Functional analysis) Diffraction Free surfaces (Crystallography) Monte Carlo method X-rays -- Scattering Migrated from ePrints A reverse Monte Carlo (RMC) analysis of neutron and X-ray total scattering data from two ceria-zirconia samples of composition Ce0.75Zr0.25O2 is performed to analyse the distribution of cations and to examine the possibility of oxide-ion disorder. 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. 2026-09-16T15:44:37Z Dataset Dataset 10.82444/warw.33859303.v1 https://figshare.com/articles/dataset/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/33859303 CC BY 4.0