Theoretical Mössbauer isomer shift of antimony chalcogenides

Abstract
The electronic structure of five antimony chalcogenides (SbI3, Sb2 Te3, SbTeI, TlSbS2, and Tl3 SbS3) is investigated. Tight-binding band-structure calculations and molecular models are combined with x-ray diffraction and photoemission spectroscopy to get a coherent picture of these materials. The same methods are used to discuss the chemical notion of the 5s2 antimony lone-pair stereochemical activity and to explain the observed trends in the Mössbauer isomer shift.