The origin of diffuse scattering in crystalline carbon tetraiodide

Total scattering neutron powder diffraction measurements were performed on the tetragonal phase (a=6.4202(5) Å, c=9.5762(12) Å) of $CI_4$. The experiments were followed by Reverse Monte Carlo (for POWder diffraction (RMCPOW)) modeling. Detailed analyses of the resulting particle configurations revealed that the observed diffuse scattering originates from the libration of the molecules. By examining the partial radial distribution functions a distinct carbon-iodine peak at 4.5 Å is found, which appears as a consequence of corner-to-face mutual alignment of two molecules. The occurrence of edge-to-edge alignments is also significant within the first carbon-carbon coordination shell.

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