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Figure 5
Model 1 simulation results. (a) The region in the simulation array showing a chain of interstitial O3 atoms (red) with displaced neighbouring columns of Hg ions (blue). Open circles are vacant O3 sites. Parts (b) to (f) are hk0 diffraction patterns calculated with different values of the Hg shift δHg and the size-effect parameter ξ1. (b) δHg = 0.35, ξ1 = 0.0. (c) δHg = 0.2, ξ1 = 0.0. (d) The same as part (b) but with only a single column of displaced Hg atoms. (e) δHg = 0.35, ξ1 = −0.1. (f) δHg = 0.35, ξ1 = 0.1.

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