Structure of nanocrystalline materials using atomic pair distribution function analysis: study of LiMoS2

Abstract

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.

4 pages, 5 figures

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• Strongly Tunable Anisotropic Thermal Transport in MoS2 by Strain and Lithium Intercalation: First--Principles Calculations
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• Investigation of potassium-intercalated bulk MoS${}_2$ using transmission electron energy-loss spectroscopy
• Heterointerface effects in the electro-intercalation of van der Waals heterostructures
• Reactivity of transition-metal alloys to oxygen and sulphur
• Anomalous Reversal of Stability in Mo-containing Oxides: A Difficult Case Exhibiting Sensitivity to DFT+U and Distortion
• Single crystals of the layered dichalcogenides MoS2 and WS2 grown by liquid phase transport