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Title: 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 3SO 3, (DMC) 1/4:LiBF 4, (DEC) 2:LiClO 4, (DEC) 1:LiClO 4 and (DEC) 1:LiCF 3SO 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.

Authors:
 [1];  [1];  [1];  [1];  [2]
  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)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1225135
Report Number(s):
PNNL-SA-107455
Journal ID: ISSN 1932-7447
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry. C; Journal Volume: 119; Journal Issue: 13
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; battery; crystal structure; electrolyte; ionic association; solvation

Citation Formats

Afroz, Taliman, Seo, D. M., Han, Sang D., Boyle, Paul D., and Henderson, Wesley A. Structural Interactions within Lithium Salt Solvates. Acyclic Carbonates and Esters. United States: N. p., 2015. Web. doi:10.1021/acs.jpcc.5b00309.
Afroz, Taliman, Seo, D. M., Han, Sang D., Boyle, Paul D., & Henderson, Wesley A. Structural Interactions within Lithium Salt Solvates. Acyclic Carbonates and Esters. United States. doi:10.1021/acs.jpcc.5b00309.
Afroz, Taliman, Seo, D. M., Han, Sang D., Boyle, Paul D., and Henderson, Wesley A. Fri . "Structural Interactions within Lithium Salt Solvates. Acyclic Carbonates and Esters". United States. doi:10.1021/acs.jpcc.5b00309.
@article{osti_1225135,
title = {Structural Interactions within Lithium Salt Solvates. Acyclic Carbonates and Esters},
author = {Afroz, Taliman and Seo, D. M. and Han, Sang D. and Boyle, Paul D. and Henderson, Wesley A.},
abstractNote = {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.},
doi = {10.1021/acs.jpcc.5b00309},
journal = {Journal of Physical Chemistry. C},
number = 13,
volume = 119,
place = {United States},
year = {Fri Mar 06 00:00:00 EST 2015},
month = {Fri Mar 06 00:00:00 EST 2015}
}
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