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In average structures so called split atoms are often observable. Atoms are distributed over some sites, which are located close to each other. The sum of the occupation possibilities of such a group of split positions equals one. If the spatial separation of the different split positions is small, the split atoms overlap in Fourier syntheses and appear in the same way as a smeared out electron density. By structure refinements it is possible to determine only a position of gravity for such a group of split atoms. The corresponding anisotropic temperature factor is influenced by the distribution of the split atoms around the position of gravity, this means, it combines the effects of true thermal motion and split atoms. In this paper an equation is derived for a pseudo thermal vibrational ellipsoid of a group of split atoms taken into account the true thermal motion.

zeitschrift für kristallographie

Influence of “split” atoms on anisotropic temperature factors (shown at the example of quartz-like silicates of composition Li 2 O · Al 2 O 3  ·  x  SiO 2  with  x  ⩾ 2)*