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Crystal Structure Analysis of $LiN(D_xH_{1-x}){_4}SO_4$ by X-ray and Neutron Diffraction  

Kim, Shin-Ae (Korea Atomic Energy Research Institute)
Kim, Seong-Hoon (Korea Atomic Energy Research Institute)
So, Ji-Yong (Korea Atomic Energy Research Institute)
Lee, Jeong-Soo (Korea Atomic Energy Research Institute)
Lee, Chana-Hee (Korea Atomic Energy Research Institute)
Publication Information
Journal of the Mineralogical Society of Korea / v.20, no.4, 2007 , pp. 351-356 More about this Journal
Abstract
The crystal structure of $Li(ND_4)SO_4$ was analyzed by X-ray and neutron diffraction methods. The crystal is a deuterated $Li(NH_4)SO_4$ and one of the ferroelectric materials with hydrogen atoms. The crystal is orthorhombic at room temperature, $P2_1nb$, with lattice parameters of $a=5.2773(5)\;{\AA},\;b=9.1244(23)\;{\AA},\;c=8.7719(11)\;{\AA}$ and Z=4. Neutron intensity data were collected on the Four-Circle diffractometer (FCD) at HANARO in Korea Atomic Energy Research Institute and X-ray date were given by Prof. Y. Noda of Tohoku University Japan. The structure was refined by full-matrix least-square to final R value of 0.070 for 1450 observed reflections by X-ray diffraction and to final R=0.049 for 745 observed reflections by neutron diffraction. With X-ray data we obtained only one hydrogen atomic position. However, not only all atomic positions of four hydrogen atoms at $NH_4$ but also the occupation factors of D and H were refined with neutron data. From this results we obtained the average chemical structure of this sample, $LiND_{3.05}H_{0.95}SO_4$.
Keywords
hydrogen bond; X-ray diffraction; neutron diffraction; HANARO; Four-Circle Diffractometer (FCD);
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