Orientational disorder in Ni(NH3)6I2. Evidence for rotation-translation coupling

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Abstract
Patterson and Fourier analysis of neutron diffraction data of cubic Ni(HN3)6I2 taken at T = 295 K and T = 35 K show a planar proton density distribution with four maxima at the corners of a square. We show that this observation is the consequence of a coupled rotational-translational motion of the NH3 group in a two-dimensional anharmonic single particle potential with tetragonal symmetry. Our potential ansatz gives a better fit to the data than conventional crystal structure analysis

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