Structure of nanocrystalline materials using atomic pair distribution function analysis: Study ofLiMoS2

Abstract
The structure of LiMoS2 has been experimentally determined. The approach of atomic pair distribution function analysis was used because of the lack of well-defined Bragg peaks due to the short structural coherence (∼50 Å) in this intercalation compound. The reduction of Mo by Li results in Mo-Mo bonding with the formation of chains of distorted MoS6 octahedra. Using refined structural parameters the electronic band structure for this material has been calculated and is in good agreement with observed material properties.
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