Crystal Structure Refinement and Single Crystal <sup>81</sup>Br Zeeman NQR Study of KHgBr<sub>3</sub>· H<sub>2</sub>O

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<jats:title>Abstract</jats:title> <jats:p> Three <jats:sup>81</jats:sup>Br NQR resonance lines of KHgBr<jats:sub>3 </jats:sub>·H<jats:sub>2</jats:sub>O were detected between 77 K and room temperature. From the Zeeman effect measurement on a single crystal the nuclear quadrupole coupling constants (e<jats:sup>2</jats:sup>qQ/h) and the asymmetry parameters (ƞ) were obtained, which are 228.42 MHz and 0.005, 226.24 MHz and 0.005, and 108.76 MHz and 0.465 for e<jats:sup>2</jats:sup>qQ/h and ƞ at 295 K, respectively. Large deviations of the observed directions of electric field gradient tensors from the directions expected from previous X-ray results have been found. With the present X-ray redetermination, <jats:sup>81</jats:sup>Br NQR and structure are in good agreement. The structure and bonding in the compound are discussed.</jats:p>

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