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Volume expansion and elastic softening of Sn anode on lithiation result inmechanical degradation and pulverization of Sn, affecting the overallperformance of Li-Sn batteries. It can however be overcome by using exotic highpressure quenched phase as prelithiated reagent. Moreover, it is known thatunder pressure many unusual stoichiometric which are basically impossible atambient pressure, can be synthesized, that may even survive the decompressionfrom high to ambient pressure.We therefore have performed a comprehensive studyusing evolutionary algorithm and density functional theory based simulations tounderstand the lithiation of Sn anode at pressure ranging from 1 atm to 20 GPa.The ground state structures of all stable and metastable Li-Sn compounds havebeen identified at ambient and moderate pressures and their properties havebeen studied to understand the role of pressure in re-defining the reactionmechanism during charging-discharging process in Li-ion batteries. Besides thewell-known existing Li-Sn compounds, our studies reveal the existence of fiveunreported stoichiometries (Li8Sn3, Li3Sn1, Li4Sn1, Li5Sn1, and Li7Sn1) andtheir associated crystal structures at ambient and high pressure. While Li8Sn3has been identified as one of the most stable Li-Sn compound in the entirepressure range (1 atm-20 GPa), the pressure induced Li-rich compounds likeLi5Sn1 and Li7Sn1 have been classified as providing higher theoreticalgravimetric capacity of 1129 and 1580 mAh/g), respectively, than the capacityof the known most lithiated phase, i.e., Li17Sn4 (960 mAh/g).Most importantly,our calculations show reduction in volume expansion by ~ 50% at 20 GPa, andreveal that the application of pressure can reduce the chance of Li plating andimprove the mechanical properties, which are desired to make the battery saferand its life longer.

Pressure Induced Thermodynamically Stable and Mechanically Robust Li-rich Unknown Li-Sn Compounds: A Step Towards Improvement of Li-Sn Batteries