Figure 4
Analysis of the structures on the crystal energy landscape of phloroglucinol dihydrate (XIV) (Braun et al., 2012BB29). Group A (green triangle) structures match the proton disordered experimental structure, whereas group B (blue diamond) structures differ in the layer structure and so provide a model for the intergrowths that result in morphological features and diffuse scattering. Top, left to right: the hydrogen-bonding directionality which produces the proton disorder in the average X-ray structure below, protons are otherwise omitted for clarity: the two hydrogen-bonded chains of phloroglucinol and water (red) molecules, whose contrasting layer structures support the intergrowth structure below. The energy differences between these structures support this model for the disorder.  [article HTML]