and conduction-band minimum (CBM, in orange) onto the crystal structure (Figure ). The VBM is composed only of S p x orbitals, confirming that the overlapping O and S peaks in the density of states do not indicate S 3p and O 2p hybridisation at the band edge. Likewise, the CBM is composed of Ti d xy orbitals, with no significant hybridisation to O 2p or S 3p states.