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, doi: 10.1021/ja301175v. Attached Files Name Description MIMEType Size Downloads 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. orcid.org/0000-0002-2151-2932 Forsyth, Maria orcid.org/0000-0002-4273-8105 Pringle, Jennifer M. orcid.org/0000-0002-2729-2838 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 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 DOI 10.1021/ja301175v 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 Related Links Link Description Connect to published version (restricted access) Go to link with your DU access privileges     Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved. Versions Version Filter Type Wed, 13 Mar 2013, 09:18:28 EST Wed, 13 Mar 2013, 11:13:01 EST Thu, 30 May 2013, 10:20:34 EST Thu, 30 May 2013, 13:38:18 EST Mon, 17 Jun 2013, 18:13:43 EST Wed, 30 Apr 2014, 14:16:50 EST Fri, 13 Jun 2014, 16:56:56 EST Fri, 10 Oct 2014, 09:04:27 EST Filtered Full Citation counts:   Cited 70 times in TR Web of Science Cited 72 times in Scopus Search Google Scholar Access Statistics: 307 Abstract Views, 2 File Downloads  -  Detailed Statistics Created: Wed, 13 Mar 2013, 09:18:28 EST

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