Beyond the Known: Emerging Insights into Cation Disorder in Multinary Compounds

Abstract

Material properties have been traditionally tuned through crystal structure and morphology control, synthesis method development, and specific crystal facets and composition manipulation. Recently, cation disorder in multication materials has emerged as a promising approach for tailoring material characteristics. However, understanding and controlling cation disorders and their effects on material properties remain challenging. This perspective elucidates the known fundamental mechanisms of cation disorder based on thermodynamic theory and discusses methods for controlling and analyzing them and their effects on material properties. In addition, we explored the emerging yet largely unknown phenomena and strategies in cation disorder research. Furthermore, we address the ambiguities in the conventional definitions of cation disorders, highlighting diverse disorder patterns and their correlations with changes in material properties. Our study emphasizes integrating experimental efforts with data science, simulations, and AI modeling to deepen our understanding of the phenomenon. Such collaborative approaches can enhance our ability to control cation disorders, facilitating their application in real-world technologies.