Structural investigations of catalytically relevant chlorofluorides using a combined X-ray and neutron scattering approach

Amorphous metal chlorofluorides are an important class of heterogeneous catalysts for C–F bond activation. Linking their structure to catalytic properties is challenging due to their lack of crystallinity. Here, we present X-ray and neutron scattering data of three metal chlorofluorides – AlF2.9Cl0.1; ZrF3.93Cl0.07; AlF2.74Cl0.12(OTeF5)0.14 – interpreted using models from empirical potential structure refinements (EPSR). Initial models indicate that the local coordination of the aluminium and zirconium, and halogen bridging modes may be more nuanced than in previous models. The study demonstrates the potential of X-ray/neutron scattering combined with EPSR to improve the understanding of amorphous heterogeneous catalysts.