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Figure 3
(a) Two-dimensional neutron and X-ray diffuse scattering calculated from the MF refinement (left) are compared with the calculated data (top right). The lower right-hand corner shows the difference IMF − Iexp, where positive (negative) values are displayed on a white to black (red) colour scale. (b) A section of a sample configuration generated by a direct MC simulation driven by the pair-interaction Hamiltonian of equation (11)[link] with βj = 1.617. Instances where the tiles are not matched correctly are circled. (c) The correlation function of the configuration shown in panel (b) averaged for symmetry. A tile orientation III is chosen as a reference, indicated by the red box. The probabilities of the different orientations of the neighbouring tiles are indicated by the occupation probability of the Hg1/2 according to the black and white scale shown on the right-hand side. The ammonia groups are indicated in blue for reference. The nearest-neighbour matching rules are fulfilled to a great extent, as can be seen by the white circles, representing forbidden orientations, that surround the red box.

IUCrJ
Volume 9| Part 1| January 2022| Pages 21-30
ISSN: 2052-2525
https://doi.org/10.1107/S2052252521009982