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Structure and transport properties of a plastic crystal ion conductor : Diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate

Jin, Liyu, Nairn, Kate M., Forsyth, Craig M., Seeber, Aaron J., MacFarlane, Douglas R., Howlett, Patrick C., Forsyth, Maria and Pringle, Jennifer M. 2012, Structure and transport properties of a plastic crystal ion conductor : Diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate, Journal of the American Chemical Society, vol. 134, no. 23, pp. 9688-9697.

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Title Structure and transport properties of a plastic crystal ion conductor : Diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate
Author(s) Jin, Liyu
Nairn, Kate M.
Forsyth, Craig M.
Seeber, Aaron J.
MacFarlane, Douglas R.
Howlett, Patrick C.
Forsyth, Maria
Pringle, Jennifer M.
Journal name Journal of the American Chemical Society
Volume number 134
Issue number 23
Start page 9688
End page 9697
Total pages 10
Publisher American Chemical Society
Place of publication Washington, D.C.
Publication date 2012
ISSN 0002-7863
1520-5126
1943-2984
Summary Understanding the ion transport behavior of organic ionic plastic crystals (OIPCs) is crucial for their potential application as solid electrolytes in various electrochemical devices such as lithium batteries. In the present work, the ion transport mechanism is elucidated by analyzing experimental data (single-crystal XRD, multinuclear solid-state NMR, DSC, ionic conductivity, and SEM) as well as the theoretical simulations (second moment-based solid static NMR line width simulations) for the OIPC diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate ([P1,2,2,4][PF6]). This material displays rich phase behavior and advantageous ionic conductivities, with three solid–solid phase transitions and a highly “plastic” and conductive final solid phase in which the conductivity reaches 10–3 S cm–1. The crystal structure shows unique channel-like packing of the cations, which may allow the anions to diffuse more easily than the cations at lower temperatures. The strongly phase-dependent static NMR line widths of the 1H, 19F, and 31P nuclei in this material have been well simulated by different levels of molecular motions in different phases. Thus, drawing together of the analytical and computational techniques has allowed the construction of a transport mechanism for [P1,2,2,4][PF6]. It is also anticipated that utilization of these techniques will allow a more detailed understanding of the transport mechanisms of other plastic crystal electrolyte materials.
Language eng
Field of Research 091207 Metals and Alloy Materials
030604 Electrochemistry
Socio Economic Objective 970109 Expanding Knowledge in Engineering
HERDC Research category C1 Refereed article in a scholarly journal
Persistent URL http://hdl.handle.net/10536/DRO/DU:30051164

Document type: Journal Article
Collection: Institute for Frontier Materials
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