A photoactive titanate with a stereochemically active Sn lone pair: Electronic and crystal structure of Sn2TiO4 from computational chemistry

► Tin titanate adopts the Pb3O4 crystal structure with a sterically active Sn(II) lone pair. ► Tin titanate is thermodynamically stable with respect to TiO2 and SnO. ► Tin titanate is predicted have a band gap of 590 nm, ideal for photocatalytic applications.