Structure of nanocrystalline materials using atomic pair distribution function analysis: Study of ${\mathrm{LiMoS}}_2$

The structure of ${\mathrm{LiMoS}}_2$ 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 $\mathrm{Mo}-{\mathrm{S}}_6$ octahedra. Using refined structural parameters the electronic band structure for this material has been calculated and is in good agreement with observed material properties.