Multivariate Analysis of Disorder in Metal–Organic Frameworks

18 November 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


Pair distribution function
X-ray diffraction
Multivariate analysis
Principal component analysis

Supplementary materials

Multivariate Analysis of Disorder in Metal–Organic Frameworks Supplementary Information
Supplementary information


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