Elucidating the Impact of Mn-Fe Substitution on The Crystal Structure of LiMn(x)Fe(1-x)PO4 Solid Solutions: A Theoretical Study

Abstract This study generated crystallography information files (CIF) to synthesize LiMn(x)Fe(1-x)PO4 solid solutions, with the Mn to Fe substitution ratio (x) ranging from 0 to 1 in 0.1 increments, guided by Vegard’s law, utilizing crystallography software. The investigation focused on how this substitution influences key structural parameters and properties within the Mn-Fe Olivine system. Specifically, it examined variations in lattice parameters, unit cell volume, cell density, and Theoretical capacity attributable to the substitution factor. Furthermore, X-ray diffraction (XRD) patterns, predicted using mathematical models through the same software, provided insights into structural changes. Notably, the XRD analysis revealed a progressive shift in peak positions and an increase in peak intensities corresponding to the substitution level. These observations were linked to the altered lattice parameters resulting from the introduction of ions with varying ionic radii, and an enhanced electron density stemming from the increased presence of Fe. This comprehensive analysis underscores the significant impact of Mn-Fe replacement on the microstructural characteristics and electron density of the olivine system, offering valuable insights into material design and optimization in the context of energy storage materials.