LiFe(MoO4)2 as a novel anode material for lithium-ion batteries.

Polycrystalline LiFe(MoO4)2 is successfully synthesized by solid-state reaction and examined as anode material for lithium-ion batteries in terms of galvanostatic charge-discharge cycling, cyclic voltammograms (CV), galvanostatic intermittent titration technique (GITT), and electrochemical impedance spectroscopy (EIS). The LiFe(MoO4)2 electrode delivers a high capacity of 1034 mAh g(-1) at a current density of 56 mA g(-1) between 3 and 0.01 V, indicating that nearly 15 Li(+) ions are involved in the electrochemical cycling. LiFe(MoO4)2 also exhibits a stable capacity of 580 mAh g(-1) after experiencing irreversible capacity loss in the first several cycles. Moreover, the Li-ion storage mechanism for LiFe(MoO4)2 is suggested on the basis of the ex situ X-ray diffraction (XRD) and high-resolution transmission electron microscopy (HRTEM) at different insertion/extraction depths. A successive structural transition from triclinic structure to cubic structure is observed, and the tetrahedral coordination of Mo by oxygen in LiFe(MoO4)2 changes to octahedral coordination in Li2MoO3, correspondingly. When being discharged to 0.01 V, the active electrode is likely to be composed of Fe and Mo metal particles and amorphous Li2O due to the multielectron conversion reaction. The insights obtained from this study will benefit the design of new anode materials for lithium-ion batteries.