Under the effect of ultrasonic waves,premonitory Li_xMoS₂ was prepared by n-butyl lithium intercalating in the MoS₂ layers,using the single-molecular-layer exfoliated-restacked technology. The value of x was in the range from 0.93 to 0.96 determined by atomic absorption spectrometry.Micro-structure and essential regularity of Li_xMoS₂ were disclosed,for example octahedral configuration of Li_xMoS₂ was metastable.It could provide experimental data for synthesizing new hydrogenation catalysts for interaction of MoS₂ with high activity and selectivity.This work will lay the foundation for the research on hydrogenation catalysts and the production of high value-added MoS₂.