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Figure 9
(a) Temperature evolution of DW coefficients Biso from the Rietveld refinement of high-temperature SRXRD data (star markers) and low-temperature XRD data (diamond markers) for nominally cubic (treated at 573 K) and tetragonal (treated at 833 K) samples. A unique Biso was refined for the cation site. See the main text for further details. (b) Biso for the cubic and tetragonal structures obtained from the MSD calculated from AIMD trajectories. (c) MSD of the different ionic species and their average for the ordered tetragonal structure. (d) MSD of the different ionic species and their average for the disordered cubic structure.

IUCrJ
Volume 9| Part 2| March 2022| Pages 272-285
ISSN: 2052-2525
https://doi.org/10.1107/S2052252522000239