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Figure 9
PDF profiles calculated from the cubic langbeinite K2Mg2O12S3 (Gajda et al., 2022BB18) 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 Uiso (Å2), assumed to be equal for all the atoms (b), and the Qmax 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).

IUCrJ
Volume 10| Part 5| September 2023| Pages 610-623
ISSN: 2052-2525
https://doi.org/10.1107/S2052252523006887