Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters

Journal Article · Thu Nov 13 04:00:00 EST 2014 · Journal of Physical Chemistry C, 118(45):25884-25889

DOI:https://doi.org/10.1021/jp5079168· OSTI ID:1166864

Seo, D. M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.

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 which govern the manner in which the ions are coordinated and the ion/solvent packing—in the solid-state—to be scrutinized in detail.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1166864
• Report Number(s): PNNL-SA-104019
• Journal Information: Journal of Physical Chemistry C, 118(45):25884-25889, Journal Name: Journal of Physical Chemistry C, 118(45):25884-25889
• Country of Publication: United States
• Language: English