Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters

Only limited information is available
regarding the manner in which cyclic carbonate and ester solvents
coordinate Li+ cations in electrolyte solutions for lithium
batteries. One approach to gleaning significant insight into these
interactions is to examine crystalline solvate structures. To this
end, eight new solvate structures are reported with ethylene carbonate,
γ-butyrolactone, and γ-valerolactone: (EC)3:LiClO4, (EC)2:LiClO4, (EC)2:LiBF4, (GBL)4:LiPF6, (GBL)1:LiClO4, (GVL)1:LiClO4, (GBL)1:LiBF4, and (GBL)1:LiCF3SO3. The crystal structure of (EC)1:LiCF3SO3 is also re-reported for comparison. These structures
enable the factors that govern the manner in which the ions are coordinated
and the ion/solvent packingin the solid-stateto be
scrutinized in detail.