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Neutron diffraction study of B-site disordered Bi0.5Ca0.5Fe0.5Mn0.5O3
Authors: V.A. Khomchenko
Ref.: Mater. Lett. 404, 139614 (2026)
Abstract: A polycrystalline sample of Bi0.5Ca0.5Fe0.5Mn0.5O3 was synthesized via conventional solid-state reaction and structurally characterized using X-ray and neutron powder diffraction. To evaluate the possible presence of Fe/Mn ordering, Rietveld refinement of the neutron diffraction data was carried out using both the Pnma and P21/n structural models, leveraging the strong contrast in neutron scattering lengths between Fe and Mn. The analysis revealed no evidence of rock-salt–type B-site ordering typically observed in double perovskites. Refinement of the oxygen site occupancies confirmed the absence of oxygen vacancies, consistent with full stoichiometry. Furthermore, the regular geometry of the ⟨Fe/Mn⟩O6 octahedra, indicated by uniform Fe/Mn–O bond lengths, supports the assignment of Fe3+ and Mn4+ oxidation states for the transition metals. This study provides further structural insight into Bi-based disordered double perovskites and underscores the utility of combined X-ray and neutron diffraction techniques for probing cation distributions in complex oxide systems.
