Hydrogen position, hydrogen bonding and hydroxide dynamics in the Cd(OH)Clstructure type

The crystal structure of Cd(OH)Cl crystallizes in its own structure type wh ich is intimately related to the layer structures of cadmium hydroxide and cadmium chloride. The hydrogen position of this structure type, however, is not yet completely clear. We performed single-crystal X-Ray diffraction of Cd(OH)CI on a modern K-CCD diffractometer, TOF neutron diffraction experim ents with an annular cylindrical sample of Cd(OD)CI. temperature-dependent H-2-NMR-spectroscopy and quantum mechanical calculations to reinvestigate t he crystal structure with full information about the H-position, H-bonding and hydroxide dynamics. The results show that the hydrogen position is near a three-fold axis, that only small angle librations occur and that the amo unt of hydrogen bonding can be neglected. (C) 2000 Elsevier Science B.V. Al l rights reserved.