Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates and Esters

Abstract

Solvate crystal structures serve as useful models for the molecular-level interactions within the diverse solvates present in liquid electrolytes. Although acyclic carbonate solvents are widely used for Li-ion battery electrolytes, only three solvate crystal structures with lithium salts are known for these and related solvents. The present work, therefore, reports six lithium salt solvate structures with dimethyl and diethyl carbonate, (DMC) 2:LiPF 6, (DMC) 1:LiCF 3 SO 3, (DMC) 1/4:LiBF 4, (DEC) 2:LiClO 4, (DEC) 1:LiClO 4, and (DEC) 1:LiCF 3 SO 3 and four with the structurally related methyl and ethyl acetate, (MA) 2:LiClO 4, (MA) 1:LiBF 4, (EA) 1:LiClO 4, and (EA) 1:LiBF 4 .