Graphite is considered as an ideal anode material for lithium-ion battery (LIB) due to its high stability, good conductivity and wide source of availability. However, the low energy density and theoretical capacity of graphite cannot meet the needs of high performance anode materials. To circumvent this issue, alternative materials have been sought for many years now. Herein, we report the synthesis of highly crystalline lithium iron molybdate LiFe(MoO₄)₂ by combustion method and evaluated its performance as an anode material for lithium-ion batteries. Triclinic LiFe(MoO₄)₂ crystals having particle size 2–5 μm with good crystallinity were obtained. The material shows long cycle life and high rate performance than commercial graphite and exhibits first reversible discharge capacity of 931.6 mAh/g at a current density of 100 mA/g which is three times higher than commercial graphite. The high specific capacity together with the outstanding rate and cycle performance makes LiFe(MoO₄)₂ a promising anode material for LIB. A detailed analysis on the crystal structure and electronic properties of LiFe(MoO₄)₂ is presented based on DFT studies to complement the experimental observations.

石墨因其高稳定性、良好的导电性和广泛的可用性而被认为是锂离子电池（LIB）的理想负极材料。然而，石墨的低能量密度和理论容量无法满足高性能负极材料的需求。为了规避这个问题，多年来一直在寻找替代材料。在此，我们报告了通过燃烧法合成高度结晶的钼酸铁锂 LiFe(MoO ₄ ) ₂并评估其作为锂离子电池负极材料的性能。三斜 LiFe(MoO ₄ ) ₂获得了具有良好结晶度的粒径为 2-5 μm 的晶体。该材料显示出比商业石墨更长的循环寿命和高倍率性能，并且在 100 mA/g 的电流密度下表现出 931.6 mAh/g 的首次可逆放电容量，这是商业石墨的三倍。高比容量以及出色的倍率和循环性能使 LiFe(MoO ₄ ) ₂成为有前途的 LIB 负极材料。基于 DFT 研究对LiFe(MoO ₄ ) ₂的晶体结构和电子特性进行了详细分析，以补充实验观察。