  The structure of LiMoS2 has been experimentally determined for the first
time. The approach of atomic pair distribution function (PDF) analysis was used
because of the lack of well defined Bragg peaks due to the short structural
coherence (~ 50 A) in this intercalation compound. This represents one of the
first instances where the structure of such poorly diffracting material was
determined from the total scattering including diffuse as well as Bragg
scattering. The reduction of Mo by Li results in Mo-Mo bonding with the
formation of chains of distorted Mo-S6 octahedra. Using the refined structural
parameters the electronic band-structure for this material has been calculated
and is in good agreement with observed material properties.
