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Figure 10
(a) Random distribution of the Rwp factors for 100 recursively created and averaged superstructures of the NCA-precursor material. (b) Evolution of the Rwp value after introducing into the microstructure model and increasing Ppref, which describes the probability of an intercalation layer occurring after a fault in the stacking of the brucite-type layers. Grid-search optimization of the interlayer distance (c) between brucite-type layers and (d) between a brucite-type and an intercalation layer. Grid-search optimization (e) of the split occupancy of water and carbonate and (f) of the total occupancy of the intercalation layer. The grey background in (e) and (f) indicates the random variation of the Rwp value.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 53| Part 1| February 2020| Pages 76-87
https://doi.org/10.1107/S1600576719016212
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