Le Bail fitting

Le Bail fitting is a mathematical method used in X-ray crystallography to analyze the crystal structure of a material. Instead of requiring detailed information about the positions of individual atoms, it uses observed diffraction pattern data to refine the repeating arrangement of atoms in a crystal. By adjusting a model of the crystal’s structure to best match the experimental data, Le Bail fitting helps identify the crystal’s phase composition and lattice parameters without needing a full atomic model upfront. This technique simplifies analyzing complex mixtures and enhances understanding of a material’s crystalline properties.