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Figure 5
Example diffraction patterns (0kl section) corresponding to different examples of occupancy order. For these patterns there was no displacement disorder. (a)–(d) Examples where [\Omega_{i,j}] for a single type of molecular pair was given a negative value, while all other interactions were zero. (e) and (f) Examples where only one or more [\Psi_{i,j}] interaction was given negative energies. (e) A single type of pair, whereas (f) corresponds to three different types in combination. The patterns were: (a) [\Omega_{2,6}] = −1.0; (b) [\Omega_{2,5}] = −1.0; (c) [\Omega_{1,2}] = −1.0; (d) [\Omega_{1,6}] = −1.0; (e) [\Psi_{1,1}] = −1.0; (f) [\Psi_{1,2}] = [\Psi_{3,5}] = [\Psi_{4,6}] = −1.0.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 63| Part 4| August 2007| Pages 663-673
https://doi.org/10.1107/S0108768107024305
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