A neutron diffraction study of the phase transition of fully deuterated triglycine sulphate (ND2CD2COOD)(3 center dot) D2SO4

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dc.contributor.authorHudspeth, JMen_AU
dc.contributor.authorGoossens, DJen_AU
dc.contributor.authorGutmann, MJen_AU
dc.contributor.authorStuder, AJen_AU
dc.date.accessioned2013-09-19T00:20:04Zen_AU
dc.date.available2013-09-19T00:20:04Zen_AU
dc.date.issued2013-03-01en_AU
dc.date.statistics2013-09-19en_AU
dc.description.abstractUsing neutron single crystal and powder diffraction, the first thorough investigation of the structure of fully deuterated triglycine sulphate, (ND2CD2COOD)3.D2SO4 is presented, including its evolution with T, through its structural phase transition. This includes new precise structural parameters determined at several key temperatures above and below TC using single crystal diffraction, and for the first time a parametric study has been undertaken over a wide temperature range — from 4 to 500 K in 2 K steps. It was found that fully deuterated TGS shows a structure consistent with hydrogenous TGS and partially deuterated TGS. The evolution of several key hydrogen bond lengths suggests that weakening of the H-bond network with T is crucial in decoupling the polarising glycine molecules from the other glycines and allowing the long-range ferroelectric order to break down. A new parameterisation of the phase transition is demonstrated. Contrary to results of physical properties measurements, there is no evidence of a second low temperature phase transition in TGS – no low temperature anomalies were observed in the crystal structure. © 2013, Wiley-VCH Verlag.en_AU
dc.identifier.citationHudspeth, J. M., Goossens, D. J., Gutmann, M. J., & Studer, A. J. (2013). A neutron diffraction study of the phase transition of fully deuterated triglycine sulphate (ND2CD2COOD)3.D2SO4. Crystal Research and Technology, 48, 169-180. doi:10.1002/crat.201300061en_AU
dc.identifier.govdoc5167en_AU
dc.identifier.issn0232-1300en_AU
dc.identifier.journaltitleCrystal Research and Technologyen_AU
dc.identifier.pagination169-180en_AU
dc.identifier.urihttp://dx.doi.org/10.1002/crat.201300061en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/4719en_AU
dc.identifier.volume48en_AU
dc.language.isoenen_AU
dc.publisherWiley-V CH Verlag GMBH.en_AU
dc.subjectNeutronsen_AU
dc.subjectDiffractionen_AU
dc.subjectSulfatesen_AU
dc.subjectCrystalsen_AU
dc.subjectHydrogenen_AU
dc.subjectGlycineen_AU
dc.titleA neutron diffraction study of the phase transition of fully deuterated triglycine sulphate (ND2CD2COOD)(3 center dot) D2SO4en_AU
dc.typeJournal Articleen_AU
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