Crystal Structure Determination via Inverse EXAFS Analysis: A Comparative Study Utilizing the Demeter Software Package

Abstract: This study introduces a novel approach for crystal structure analysis, utilizing Inverse EXAFS Analysis (IEA). To assess the reliability of IEA, we applied it to various experimentally studied materials, including LiCrO2 and CuFeO2. Our findings demonstrate that IEA offers a promising alternative to traditional techniques like XRD, particularly in cases where instrumentation or crystal structure defects pose challenges. IEA effectively revealed the crystal structures of both LiCrO2 and CuFeO2, demonstrating its ability to accurately characterize complex materials. The technique's potential to enhance XAFS data analysis is significant, providing researchers with a valuable tool for crystal structure determination. Future developments in IEA could further expand its capabilities and make it a more accessible and efficient method for materials scientists.