BiSbWO6: Properties of a mixed 5s/6s lone-pair-electron system

We investigate the behavior of lone-pair electrons in a mixed Sb(5s)/Bi(6s) crystal-environment. Density functional theory is used to calculate electronic properties Sb-alloyed-Bi2WO6 and study effects introducing Sb 5s orbitals band structure. The edge positions, partial charge analyses, decomposed densities BiSbWO6 are explain observed trends relative stabilities shifts. To isolate role lone-pair, we considered WO3 as control model. find that local distortions caused by lead upshifts both valence conduction edges.