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 and Thomas D. Bennett ()
Additional contact information
Adam F. Sapnik: University of Cambridge
Irene Bechis: Molecular Sciences Research Hub, White City Campus
Alice M. Bumstead: University of Cambridge
Timothy Johnson: Blount’s Court, Sonning Common
Philip A. Chater: Harwell Campus
David A. Keen: Rutherford Appleton Laboratory, Harwell Campus
Kim E. Jelfs: Molecular Sciences Research Hub, White City Campus
Thomas D. Bennett: University of Cambridge

Nature Communications, 2022, vol. 13, issue 1, 1-13

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.

Date: 2022
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-29849-6

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DOI: 10.1038/s41467-022-29849-6

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