@article{han_sommer_boyle_zhou_young_borodin_henderson_2022, title={Electrolyte Solvation and Ionic Association: Part IX. Structures and Raman Spectroscopic Characterization of LiFSI Solvates}, volume={169}, ISSN={["1945-7111"]}, url={https://doi.org/10.1149/1945-7111/ac9a07}, DOI={10.1149/1945-7111/ac9a07}, abstractNote={
 The bis(fluorosulfonyl)imide anion N(SO2F)2- (i.e., FSI-) (also referred to as bis(fluorosulfonyl)amide (i.e., FSA-) and imidodi(sulphuryl fluoride)) has attracted tremendous interest in recent years for its utility in both lithium salts and ionic liquids for battery electrolyte applications. To facilitate the understanding of the characteristics of this anion, crystal structures are reported here for the uncoordinated anion in LiFSI-based solvates with cryptand CRYPT-222 and tetraglyme (G4). These crystalline solvates were analyzed by Raman spectroscopy to aid in assigning the Raman bands to the modes of ion coordination found in liquid electrolytes. These structures, as well as a thorough review of other relevant crystallographic data, provide insights into the rather remarkable properties of the FSI- anion with regard to solvate formation and electrolyte properties.}, number={11}, journal={JOURNAL OF THE ELECTROCHEMICAL SOCIETY}, author={Han, Sang-Don and Sommer, Roger D. and Boyle, Paul D. and Zhou, Zhi-Bin and Young, Victor G. and Borodin, Oleg and Henderson, Wesley A.}, year={2022}, month={Nov} }
 @article{borodin_han_daubert_seo_yun_henderson_2015, title={Electrolyte solvation and ionic association VI. acetonitrile-lithium salt mixtures: Highly associated salts revisited}, volume={162}, number={4}, journal={Journal of the Electrochemical Society}, author={Borodin, O. and Han, S. D. and Daubert, J. S. and Seo, D. M. and Yun, S. H. and Henderson, W. A.}, year={2015}, pages={A501–510} }
 @article{han_yun_borodin_seo_sommer_young_henderson_2015, title={Solvate structures and computational/spectroscopic characterization of LiPF6 electrolytes}, volume={119}, number={16}, journal={Journal of Physical Chemistry. C}, author={Han, S. D. and Yun, S. H. and Borodin, O. and Seo, D. M. and Sommer, R. D. and Young, V. G. and Henderson, W. A.}, year={2015}, pages={8492–8500} }
 @article{mcowen_delp_paillard_herriot_han_boyle_sommer_henderson_2014, title={Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI}, volume={118}, ISSN={["1932-7447"]}, DOI={10.1021/jp412601x}, abstractNote={Lithium 4,5-dicyano-1,2,3-triazolate (LiDCTA) and lithium 2-trifluoromethyl-4,5-dicyanoimidazole (LiTDI) are two salts proposed for lithium battery electrolyte applications, but little is known about the manner in which the DCTA– and TDI– anions coordinate Li+ cations. To explore this in depth, crystal structures are reported here for two solvates with LiDCTA—(G2)1:LiDCTA and (G1)1:LiDCTA—with diglyme and monoglyme, respectively; and seven solvates with LiTDI—(G1)2:LiTDI, (G2)2:LiTDI, (G3)1:LiTDI, (THF)1:LiTDI, (EC)1:LiTDI, (PC)1:LiTDI, and (DMC)1/2:LiTDI—with monoglyme, diglyme, triglyme, tetrahydrofuran, ethylene carbonate, propylene carbonate, and dimethyl carbonate, respectively. These latter solvate structures are compared with the previously reported acetonitrile (AN)2:LiTDI structure. The solvates indicate that the LiTDI salt is much less associated than the LiDCTA salt and that the ions in LiTDI, when aggregated in solvates, have a very similar TDI–···Li+ cation mode of coordination through both t...}, number={15}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, publisher={American Chemical Society (ACS)}, author={McOwen, Dennis W. and Delp, Samuel A. and Paillard, Elie and Herriot, Cristelle and Han, Sang-Don and Boyle, Paul D. and Sommer, Roger D. and Henderson, Wesley A.}, year={2014}, month={Apr}, pages={7781–7787} }
 @article{seo_boyle_allen_han_jonsson_johansson_henderson_2014, title={Solvate Structures and Computational/Spectroscopic Characterization of LiBF4 Electrolytes}, volume={118}, ISSN={["1932-7455"]}, DOI={10.1021/jp5046782}, abstractNote={Crystal structures have been determined for both LiBF4 and HBF4 solvates: (acetonitrile)2:LiBF4, (ethylene glycol diethyl ether)1:LiBF4, (diethylene glycol diethyl ether)1:LiBF4, (tetrahydrofuran)1:LiBF4, (methyl methoxyacetate)1:LiBF4, (succinonitrile)1:LiBF4, (N,N,N′,N″,N″-pentamethyldiethylenetriamine)1:HBF4, (N,N,N′,N′-tetramethylethylenediamine)3/2:HBF4, and (phenanthroline)2:HBF4. These, as well as other known LiBF4 solvate structures, have been characterized by Raman vibrational spectroscopy to unambiguously assign the anion Raman band positions to specific forms of BF4–···Li+ cation coordination. In addition, complementary DFT calculations of BF4–···Li+ 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.}, number={32}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Seo, Daniel M. and Boyle, Paul D. and Allen, Joshua L. and Han, Sang-Don and Jonsson, Erlendur and Johansson, Patrik and Henderson, Wesley A.}, year={2014}, month={Aug}, pages={18377–18386} }
 @article{seo_borodin_balogh_o'connell_ly_han_passerini_henderson_2013, title={Electrolyte solvation and ionic association III. Acetonitrile-lithium salt mixtures-transport properties}, volume={160}, number={8}, journal={Journal of the Electrochemical Society}, author={Seo, D. M. and Borodin, O. and Balogh, D. and O'Connell, M. and Ly, Q. and Han, S. D. and Passerini, S. and Henderson, W. A.}, year={2013}, pages={A1061–1070} }
 @article{han_borodin_allen_seo_mcowen_yun_henderson_2013, title={Electrolyte solvation and ionic association IV. Acetonitrile-lithium difluoro(oxalato)borate (LiDFOB) mixtures}, volume={160}, number={11}, journal={Journal of the Electrochemical Society}, author={Han, S. D. and Borodin, O. and Allen, J. L. and Seo, D. M. and McOwen, D. W. and Yun, S. H. and Henderson, W. A.}, year={2013}, pages={A2100–2110} }
 @article{allen_mcowen_delp_fox_dickmann_han_zhou_jow_henderson_2013, title={N-Alkyl-N-methylpyrrolidinium difluoro(oxalato)borate ionic liquids: Physical/electrochemical properties and Al corrosion}, volume={237}, journal={Journal of Power Sources}, author={Allen, J. L. and McOwen, D. W. and Delp, S. A. and Fox, E. T. and Dickmann, J. S. and Han, S. D. and Zhou, Z. B. and Jow, T. R. and Henderson, W. A.}, year={2013}, pages={104–111} }
 @article{han_allen_jonsson_johansson_mcowen_boyle_henderson_2013, title={Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes}, volume={117}, ISSN={["1932-7447"]}, DOI={10.1021/jp309102c}, abstractNote={Lithium difluoro(oxalato)borate (LiDFOB) is a relatively new salt designed for battery electrolyte usage. Limited information is currently available, however, regarding the ionic interactions of this salt (i.e., solvate formation) when it is dissolved in aprotic solvents. Vibrational spectroscopy is a particularly useful tool for identifying these interactions, but only if the vibrational bands can be correctly linked to specific forms of anion coordination. Single crystal structures of LiDFOB solvates have therefore been used to both explore the DFOB-center dot center dot center dot Li+ cation coordination interactions and serve as unambiguous models for the assignment of the Raman vibrational bands. The solvate crystal structures determined indude (monoglyme)(2):LiDFOB, (1,2-diethoxyethane)(3/2):LiDFOB, (acetonitrile)(3):LiDFOB, (acetonitrile)(1):LiDFOB, (dimethyl carbonate)(3/2):LiDFOB, (succinonitrile)(1):LiDFOB, (adiponitrile)(1):LiDFOB, (PMDETA)(1):LiDFOB, (CRYPT-222)(2/3):LiDFOB, and (propylene carbonate)(1):LiDFOB. DFT calculations have been incorporated to provide additional insight into the origin (i.e., vibrational modes) of the Raman vibrational bands to aid in the interpretation of the experimental analysis.}, number={11}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Han, Sang-Don and Allen, Joshua L. and Jonsson, Erlendur and Johansson, Patrik and McOwen, Dennis W. and Boyle, Paul D. and Henderson, Wesley A.}, year={2013}, month={Mar}, pages={5521–5531} }
 @inproceedings{allen_seo_mcowen_han_knight_boyle_henderson_2013, title={Thermal phase behavior and electrochemical/physicochemical properties of carbonate and ester electrolytes with LiBF4, LiDFOB and LiBOB}, volume={50}, number={26}, booktitle={Lithium-ion batteries -and- non-aqueous electrolytes for lithium batteries - prime 2012}, author={Allen, J. L. and Seo, D. M. and McOwen, D. W. and Han, S. D. and Knight, B. A. and Boyle, P. D. and Henderson, W. A.}, year={2013}, pages={381–387} }
 @inproceedings{han_allen_boyle_henderson_2012, title={Delving into the properties and solution structure of nitrile-lithium difluoro(oxalato)borate (LiDFOB) electrolytes for Li-ion batteries}, volume={41}, number={41}, booktitle={Rechargeable lithium and lithium ion batteries}, author={Han, S. D. and Allen, J. L. and Boyle, P. D. and Henderson, W. A.}, year={2012}, pages={47–51} }
 @article{seo_borodin_han_boyle_henderson_2012, title={Electrolyte Solvation and Ionic Association II. Acetonitrile-Lithium Salt Mixtures: Highly Dissociated Salts}, volume={159}, ISSN={["1945-7111"]}, DOI={10.1149/2.035209jes}, abstractNote={The electrolyte solution structure for acetonitrile (AN)-lithium salt mixtures has been examined for highly dissociated salts. Phase diagrams are reported for (AN)n-LiN(SO2CF3)2 (LiTFSI) and -LiPF6 electrolytes. Single crystal structures and Raman spectroscopy have been utilized to provide information regarding the solvate species present in the solid-state and liquid phases, as well as the average solvation number variation with salt concentration. Molecular dynamics (MD) simulations of the mixtures have been correlated with the experimental data to provide additional insight into the molecular-level interactions. Quantum chemistry (QC) calculations were performed on (AN)n-Li-(anion)m clusters to validate the ability of the developed many-body polarizable force field (used for the simulations) to accurately describe cluster stability (ionic association). The combination of these techniques provides tremendous insight into the solution structure within these electrolyte mixtures.}, number={9}, journal={JOURNAL OF THE ELECTROCHEMICAL SOCIETY}, author={Seo, Daniel M. and Borodin, Oleg and Han, Sang-Don and Boyle, Paul D. and Henderson, Wesley A.}, year={2012}, pages={A1489–A1500} }
 @article{allen_han_boyle_henderson_2011, title={Crystal structure and physical properties of lithium difluoro(oxalato)borate (LiDFOB or LiBF(2)Ox)}, volume={196}, ISSN={["1873-2755"]}, DOI={10.1016/j.jpowsour.2011.07.065}, abstractNote={The structural characterization and properties of lithium difluoro(oxalato)borate (LiDFOB) are reported. LiDFOB was synthesized as previously described in the literature via direct reaction of boron trifluoride diethyl etherate with lithium oxalate. The crystal structure of the salt was determined from single crystal X-ray diffraction yielding a highly symmetric orthorhombic structure (Cmcm, a = 6.2623(8) Å, b = 11.4366(14) Å, c = 6.3002(7) Å, V = 451.22(9) Å3, Z = 4 at 110 K). Single crystal X-ray diffraction of a dihydrate of LiDFOB yielded a monoclinic structure (P21/c, a = 9.5580(3) Å, b = 12.7162(4) Å, c = 5.4387(2) Å, V = 634.63(4) Å3, Z = 4 at 110 K). Along with the crystal structures, additional structural information and the properties of LiDFOB (via 11B and 19F NMR, DSC, TGA and Raman spectroscopy) have been compared with those of LiBF4 and LiBOB to better understand the differences between these lithium battery electrolyte salts.}, number={22}, journal={JOURNAL OF POWER SOURCES}, author={Allen, Joshua L. and Han, Sang-Don and Boyle, Paul D. and Henderson, Wesley A.}, year={2011}, month={Nov}, pages={9737–9742} }