Atomistic simulation methods were used to determine the most probable structure for this oxide, and to compare this result with Rietveld analyses of a sample. Defect energy calculations showed that the substitution of La by Sr encouraged the production of O vacancies. The energy of O migration between different O sites, via various paths, was calculated. It was also found that the incorporation of water into a LaInO3 cell was favorable; being a necessary condition for the occurrence of proton conduction in this system.

Structure, Point Defects and Ion Migration in LaInO3. E.Ruiz-Trejo, G.Tavizón, A.Arroyo-Landeros: Journal of Physics and Chemistry of Solids, 2003, 64[3], 515-21