Structural Interactions within Lithium Salt Solvates:
Acyclic Carbonates and Esters
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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)<sub>2</sub>:LiPF<sub>6</sub>, (DMC)<sub>1</sub>:LiCF<sub>3</sub>SO<sub>3</sub>, (DMC)<sub>1/4</sub>:LiBF<sub>4</sub>, (DEC)<sub>2</sub>:LiClO<sub>4</sub>, (DEC)<sub>1</sub>:LiClO<sub>4</sub>, and
(DEC)<sub>1</sub>:LiCF<sub>3</sub>SO<sub>3</sub> and four with the
structurally related methyl and ethyl acetate, (MA)<sub>2</sub>:LiClO<sub>4</sub>, (MA)<sub>1</sub>:LiBF<sub>4</sub>, (EA)<sub>1</sub>:LiClO<sub>4</sub>, and (EA)<sub>1</sub>:LiBF<sub>4</sub>
