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Instruments / Technical Area	Publication Details	Published	Actions
I15-1-X-ray Pair Distribution Function (XPDF)	Multivariate analysis of disorder in metal–organic frameworks Adam F. Sapnik , Irene Bechis , Alice M. Bumstead , Timothy Johnson , Philip A. Chater , David A. Keen , Kim E. Jelfs , Thomas Bennett Nature Communications 13 DOI: 10.1038/s41467-022-29849-6 Diamond Proposal Number(s): [20038] Open Access Show Abstract ▼ Abstract: The rational design of disordered frameworks is an appealing route to target functional materials. However, intentional realisation of such materials relies on our ability to readily characterise and quantify structural disorder. Here, we use multivariate analysis of pair distribution functions to fingerprint and quantify the disorder within a series of compositionally identical metal–organic frameworks, possessing different crystalline, disordered, and amorphous structures. We find this approach can provide powerful insight into the kinetics and mechanism of structural collapse that links these materials. Our methodology is also extended to a very different system, namely the melting of a zeolitic imidazolate framework, to demonstrate the potential generality of this approach across many areas of disordered structural chemistry.	Apr 2022
E02-JEM ARM 300CF I15-1-X-ray Pair Distribution Function (XPDF) I22-Small angle scattering & Diffraction	Mixed hierarchical local structure in a disordered metal–organic framework Adam F. Sapnik , Irene Bechis , Sean M. Collins , Duncan N. Johnstone , Giorgio Divitini , Andrew J. Smith , Philip A. Chater , Matthew A. Addicoat , Timothy Johnson , David A. Keen , Kim E. Jelfs , Thomas D. Bennett Nature Communications 12 DOI: 10.1038/s41467-021-22218-9 Diamond Proposal Number(s): [20038, 24563] Open Access Show Abstract ▼ Abstract: Amorphous metal–organic frameworks (MOFs) are an emerging class of materials. However, their structural characterisation represents a significant challenge. Fe-BTC, and the commercial equivalent Basolite® F300, are MOFs with incredibly diverse catalytic ability, yet their disordered structures remain poorly understood. Here, we use advanced electron microscopy to identify a nanocomposite structure of Fe-BTC where nanocrystalline domains are embedded within an amorphous matrix, whilst synchrotron total scattering measurements reveal the extent of local atomic order within Fe-BTC. We use a polymerisation-based algorithm to generate an atomistic structure for Fe-BTC, the first example of this methodology applied to the amorphous MOF field outside the well-studied zeolitic imidazolate framework family. This demonstrates the applicability of this computational approach towards the modelling of other amorphous MOF systems with potential generality towards all MOF chemistries and connectivities. We find that the structures of Fe-BTC and Basolite® F300 can be represented by models containing a mixture of short- and medium-range order with a greater proportion of medium-range order in Basolite® F300 than in Fe-BTC. We conclude by discussing how our approach may allow for high-throughput computational discovery of functional, amorphous MOFs.	Apr 2021

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