Figure 9.

PDF profiles calculated from the cubic langbeinite K₂Mg₂O₁₂S₃ (Gajda et al., 2022 ▸) by varying the (a) crystal size, (b) thermal factors and (c) maximum momentum transfer. Numbers on the right refer to: the particle diameter (Å), assuming a spherical shape of the crystal (a), the value of the isotropic thermal parameter U _iso (Ų), assumed to be equal for all the atoms (b), and the Q _max value (Å⁻¹). The corresponding values used for training data generation are shown in red. A dashed line indicates the peak relevant for the extraction of the cell parameter (a = 9.905 Å).