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Rechargeable lithium ion batteries are an attractive alternative power sourcefor a wide variety of applications. To optimize their performances, a completedescription of the solvation properties of the ion in the electrolyte iscrucial. A comprehensive understanding at the nanoscale of the solvationstructure of lithium ions in nonaqueous carbonate electrolytes is, however,still unclear. We have measured by femtosecond vibrational spectroscopy theorientational correlation time of the CO stretching mode of Li+-bound andLi+-unbound ethylene carbonate molecules, in LiBF4, LiPF6, and LiClO4 ethylenecarbonate solutions with different concentrations. Surprisingly, we have foundthat the coordination number of ethylene carbonate in the first solvation shellof Li+ is only two, in all solutions with concentrations higher than 0.5 M.Density functional theory calculations indicate that the presence of anions inthe first coordination shell modifies the generally accepted tetrahedralstructure of the complex, allowing only two EC molecules to coordinate to Li+directly. Our results demonstrate for the first time, to the best of ourknowledge, the anion influence on the overall structure of the first solvationshell of the Li+ ion. The formation of such a cation/solvent/anion complexprovides a rational explanation for the ionic conductivity drop oflithium/carbonate electrolyte solutions at high concentrations.

The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions