Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation.

We report the synthesis, structural characterization and magnetic properties of Kcoronene, and demonstrate a computational screening workflow designed to accelerate the discovery of metal intercalated polycyclic aromatic hydrocarbon (PAH), a class of materials of interest following reports of superconductivity, but lacking demonstrated and understood characterised material compositions. Coronene is identified as a suitable PAH candidate from a library of PAHs for potassium intercalation by computational screening of their electronic structure and of the void space in their crystal structures, targeting LUMO similarity to C and the availability of suitable sites to accommodate inserted cations. Convex hull calculations with energies from crystal structure prediction based on ion insertion into the identified void space of coronene suggest that the = 3 composition in K coronene is stable at 0 K, reinforcing the suitability of coronone for experimental investigation.