Hydrogen-Bond Network in Ferroelectric Lithium Trihydrogen Selenite, LiD3(SeO3)2 by Deuteron Magnetic Resonance

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Abstract
Deuteron magnetic resonance study is made of single crystals of LiD 3 (SeO 3 ) 2 between -143°C and 110°C. The electric quadrupole coupling constant, e Q q / h , the asymmetry parameter, η, and the directions of the principal axes of the field-gradient tensor are determined for each deuteron at room temperature. Three non-equivalent tensors are obtained corresponding to the three non-equivalent fairly strong hydrogen bonds determined by X-ray diffraction. The e Q q / h and η are 107.8 kc/sec and 0.172 for D a , 127.9 kc/sec and 0.154 for D b , and 181.1 kc/sec and 0.101 for D c , The hydrogen-bond network in LiD 3 (SeO 3 ) 2 is determined. The atomic coordinates of deuterons are estimated from the results of the present DMR study. The field-gradient tensor of 7 Li is also determined at room temperature. The values of e Q q / h and η are 33.9 kc/sec and 0.593.