2 research outputs found

    Solvate Structures and Computational/Spectroscopic Characterization of LiBF<sub>4</sub> Electrolytes

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    Crystal structures have been determined for both LiBF<sub>4</sub> and HBF<sub>4</sub> solvates: (acetonitrile)<sub>2</sub>:LiBF<sub>4</sub>, (ethylene glycol diethyl ether)<sub>1</sub>:LiBF<sub>4</sub>, (diethylene glycol diethyl ether)<sub>1</sub>:LiBF<sub>4</sub>, (tetrahydrofuran)<sub>1</sub>:LiBF<sub>4</sub>, (methyl methoxyacetate)<sub>1</sub>:LiBF<sub>4</sub>, (succinonitrile)<sub>1</sub>:LiBF<sub>4</sub>, (<i>N</i>,<i>N</i>,<i>N</i>ā€²,<i>N</i>ā€³,<i>N</i>ā€³-pentamethyldiethylenetriamine)<sub>1</sub>:HBF<sub>4</sub>, (<i>N</i>,<i>N</i>,<i>N</i>ā€²,<i>N</i>ā€²-tetramethylethylenediamine)<sub>3/2</sub>:HBF<sub>4</sub>, and (phenanthroline)<sub>2</sub>:HBF<sub>4</sub>. These, as well as other known LiBF<sub>4</sub> solvate structures, have been characterized by Raman vibrational spectroscopy to unambiguously assign the anion Raman band positions to specific forms of BF<sub>4</sub><sup>ā€“</sup>Ā·Ā·Ā·Li<sup>+</sup> cation coordination. In addition, complementary DFT calculations of BF<sub>4</sub><sup>ā€“</sup>Ā·Ā·Ā·Li<sup>+</sup> cation complexes have provided additional insight into the challenges associated with accurately interpreting the anion interactions from experimental Raman spectra. This information provides a crucial tool for the characterization of the ionic association interactions within electrolytes

    Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters

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    Only limited information is available regarding the manner in which cyclic carbonate and ester solvents coordinate Li<sup>+</sup> 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, Ī³-butyrolactone, and Ī³-valerolactone: (EC)<sub>3</sub>:LiClO<sub>4</sub>, (EC)<sub>2</sub>:LiClO<sub>4</sub>, (EC)<sub>2</sub>:LiBF<sub>4</sub>, (GBL)<sub>4</sub>:LiPF<sub>6</sub>, (GBL)<sub>1</sub>:LiClO<sub>4</sub>, (GVL)<sub>1</sub>:LiClO<sub>4</sub>, (GBL)<sub>1</sub>:LiBF<sub>4</sub>, and (GBL)<sub>1</sub>:LiCF<sub>3</sub>SO<sub>3</sub>. The crystal structure of (EC)<sub>1</sub>:LiCF<sub>3</sub>SO<sub>3</sub> is also re-reported for comparison. These structures enable the factors that govern the manner in which the ions are coordinated and the ion/solvent packingī—øin the solid-stateī—øto be scrutinized in detail
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