A neutron diffraction study of the phase transition of fully deuterated triglycine sulphate (ND2CD2COOD)(3 center dot) D2SO4
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Date
2013-03-01
Journal Title
Journal ISSN
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Publisher
Wiley-V CH Verlag GMBH.
Abstract
Using 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.
Description
Keywords
Neutrons, Diffraction, Sulfates, Crystals, Hydrogen, Glycine
Citation
Hudspeth, 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.201300061