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Figure 11
Experimental PXRD data for the IN-SS data set after manual alignment. (a) Comparison of the experimental profile (solid line) with the calculated pattern from single-crystal data (dashed line). The pattern calculated on the basis of single-crystal data (CSD refcode LUNNUD, data collected at 173 K), shifted as a result of cell thermal contraction with respect to ambient conditions (see the supporting information), was optimized with the AutoFidel algorithm (Mercury program from the Cambridge Crystallographic Data Centre; https://www.ccdc.cam.ac.uk/solutions/software/mercury/; Macrae et al., 2020View full citation). The NaCl peak, used as internal standard, is highlighted with the blue rectangle. (b) Details of the 15–28° 2θ range of the experimental patterns of solid solutions with increasing FA fraction (x). The vertical red lines help trace the shift affecting the peak positions. (c) Detail of the NaCl peak.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 58| Part 5| October 2025| Pages 1700-1711
https://doi.org/10.1107/S1600576725006910
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