Mapping of local coordination environments of elusive distorted clusters in defect-functionalised multivariate modulated Zr MOFs.

The novel multivariate modulation of metal-organic frameworks (MOFs) - simultaneous incorporation of multiple competing defect-inducing ligands during MOF synthesis - is a unique tool for the controllable modification of MOF’s properties, introducing heterogeneity into the frameworks through defect engineering, while increasing their porosity. During our previous proposal (BL04-MSPD 2023087671), our total scattering measurements showed unprecedented structural distortion in the Zr clusters of multivariate modulated MOFs. However, more information is needed to obtain a potential model. We aim to use extended X-ray absorption fine structure (EXAFS) spectroscopy to identify the local environment of Zr atoms within the metal clusters of the different multivariate modulated MOFs. Ultimately, relating the structural information with changes in electronic properties of the material and subsequent catalytic performance shall facilitate the a la carte synthetic design of complex heterogeneous structures, a step towards mimicking the complexity of biological systems.