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Figure 7
Model 2 simulation results. (a) A region in the simulation array showing a chain comprising displaced O3 atoms (red) and displaced Ba ions (brown). Blue circles are Hg ions. Parts (b) to (f) are hk0 diffraction patterns calculated with different values of the Ba shift δBa and the size-effect shifts ξBa and ξHg. (b) δBa = 0.3, ξBa = ξHg = 0. (c) δBa = 0.3, ξBa = −0.04. (d) δBa = 0.3, ξBa = 0.04. (e) δBa = 0.3, ξHg = −0.04. (f) δBa = 0.3, ξHg = 0.04.

IUCrJ
Volume 3| Part 5| September 2016| Pages 309-318
ISSN: 2052-2525
doi:10.1107/S2052252516010629