Additional results from calculations of the 19 F magnetic shielding tensors for TiF 4 , performed with optimisation of atomic positions but without the DFT-D3 correction, using CASTEP (to replicate the previous calculations of Murakami et al. ) and VASP, are provided in the Supporting Information. The Supporting Information includes additional details on the effect that different optimisation and relaxation protocols have on the resulting TiF 4 structure.