Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
DOI: https://doi.org/10.29363/nanoge.matsusspring.2025.147
Publication date: 16th December 2024
Nowadays, the existence of high-entropy perovskite oxides is well established, and since their discovery, their fields of application have been continuously studied. The main advantage of these materials, with the general formula ABO₃, lies in the high tunability of their properties through variations in chemical composition. However, the systematic study of their stability, fields of existence, and solubility limits remains underdeveloped compared to the extensive research on their applications, despite the availability of large datasets and computational studies. In our work, we investigated the structure and solubility limits of two families of perovskite oxides using a chemometric approach. We selected lanthanum as the A-site cation due to its stability, while for the B-site, we explored various cation mixtures based on Cr, Mn, Fe, Co, Ni, and Zn. Our goal was to determine the experimental domain by integrating diverse data, including crystal structure, oxygen vacancy content, temperature dependence, and composition. The synthesized samples were analyzed using x-ray diffraction (XRD) followed by Rietveld refinement to extract crystallographic parameters. Neutron diffraction experiments were also performed to obtain precise structural details, especially regarding oxygen positions and non-stoichiometry. Using multivariate analysis, we correlated elemental concentrations with phase stability, crystal symmetry, and cell parameters. This structural study aims to identify potential links between crystal symmetry and the catalytic properties of the materials. Additionally, thermogravimetric analysis was conducted to study non-stoichiometry and phase transitions, which were incorporated into the designated experimental domains. This comprehensive dataset will enable the identification of optimal compositions for desired applications, such as heterogeneous catalysis, solid-oxide fuel cells, and oxygen transport membranes.
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