The potential model used in this study demonstrated good accuracy in describing the structural properties of LaSrMnO4 and its respective fluorinated phases. When comparing the lattice parameters obtained from energy minimization with experimental values , small percentage differences (below 2 %) were observed for all the cell parameters (Table , SI). As the fluoride content increased, the differences between calculated and experimental values slightly increased, remaining however within 3 % for the most fluorinated phases, as an indication of the goodness of the model. The model also successfully captured the expansion of the c-axis lattice parameter during fluorination (Figure ), a critical aspect of the structural transformation induced by fluoride incorporation in these phases, as described in section 1. In addition to accurately modeling lattice parameters, the model effectively predicted the variations in manganese-oxygen (Mn-O) bond lengths during fluorination. In Figure , an example of the bond lengths distribution for three different compositions is shown. For the oxide phase, the manganese ion (Mn 3+ ) is a d 4 Jahn-Teller-stabilized species, which leads to a distortion of the MnO6 octahedra . This distortion manifests as two distinct bond lengths: