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The diffraction patterns of crystalline materials with strongly-correlateddisorder are characterised by the presence of structured diffuse scattering.Conventional analysis approaches generally seek to interpret this scatteringeither atomistically or in terms of pairwise (Warren--Cowley) correlationparameters. Here we demonstrate how a mean-field methodology allows efficientfitting of diffuse scattering directly in terms of a microscopic interactionmodel. In this way the approach gives as its output the underlying physicsresponsible for correlated disorder. Moreover, the use of a very small numberof parameters during fitting renders the approach surprisingly robust to dataincompleteness, a particular advantage when seeking to interpret single-crystaldiffuse scattering measured in complex sample environments. We use as the basisof our proof-of-concept study a toy model based on strongly-correlated disorderin diammine mercury(II) halides.

Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach