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By treating idealized zeolite frameworks as periodic mechanical trusses, weshow that the number of flexible folding mechanisms in zeolite frameworks isstrongly peaked at the minimum density end of their flexibility window. 25 ofthe 197 known zeolite frameworks exhibit an extensive flexibility, where thenumber of unique mechanisms increases linearly with the volume when longwavelength mechanisms are included. Extensively flexible frameworks thereforehave a maximum in configurational entropy, as large crystals, at their lowestdensity. Most real zeolites do not exhibit extensive flexibility, suggestingthat surface and edge mechanisms are important, likely during the nucleationand growth stage. The prevalence of flexibility in real zeolites suggests that,in addition to low framework energy, it is an important criterion whensearching large databases of hypothetical zeolites for potentially usefulrealizable structures.

Density of mechanisms within the flexibility window of zeolites