Structural Interactions within Lithium Salt Solvates. Acyclic Carbonates and Esters

Journal Article · Fri Mar 06 00:00:00 EST 2015 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.5b00309· OSTI ID:1225135

Afroz, Taliman ^[1]; Seo, D. M. ^[1]; Han, Sang D. ^[1]; Boyle, Paul D. ^[1]; Henderson, Wesley A. ^[2]

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1. North Carolina State Univ., Raleigh, NC (United States)
2. North Carolina State Univ., Raleigh, NC (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

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:LiPF₆, (DMC)1:LiCF₃SO₃, (DMC)_1/4:LiBF₄, (DEC)₂:LiClO₄, (DEC)₁:LiClO₄ and (DEC)₁:LiCF₃SO₃ and four with the structurally related methyl and ethyl acetate: (MA)₂:LiClO₄, (MA)₁:LiBF₄, (EA)₁:LiClO₄ and (EA)₁:LiBF₄.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1225135
• Report Number(s): PNNL-SA-107455
• Journal Information: Journal of Physical Chemistry. C, Vol. 119, Issue 13; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
battery
crystal structure
electrolyte
ionic association
solvation