ChemInform Abstract: Crystal and Electronic Structure of TlxV6S8: Relation Between Thallium Abundance and the Thallium Environment.

Abstract

Abstract Low-temperature single-crystal X-ray studies of Tl x V 6 S 8 ( x = 0.78 and 0.033) and analysis of the anisotropic displacement parameters U ii reveal that the Tl atoms are statically disordered within the hexagonal channels, even at 100 K. In Tl 0.78 V 6 S 8 the average environment of the Tl atoms may be described by a 3 + 6 coordination whereas in Tl 0.033 V 6 S 8 the Tl atoms are in a trigonal antiprismatic environment. Core level photoelectron spectroscopy was used to study the changes in the electronic structure which arise from variation of the Tl concentration. The photoemission data reveal that the Tl atoms are not ionic in either compound. The Tl atom in the Tl-poor sample exhibits a lower charge density than that in the Tl-rich compound.