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Multivariate analysis of disorder in metal-organic frameworks.

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.

SUBMITTER: Sapnik AF

PROVIDER: S-EPMC9023516 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature

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Multivariate analysis of disorder in metal-organic frameworks.

Sapnik Adam F AF Bechis Irene I Bumstead Alice M AM Johnson Timothy T Chater Philip A PA Keen David A DA Jelfs Kim E KE Bennett Thomas D TD

Nature communications 20220421 1

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 approac ...[more]

PMID: 35449202

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