Abstract
A simple method has been developed based on pure geometrical concepts to localize lone pairs (LPs) of cations of thep-block elements and model their steric effect. The method was applied to 1185 structures containing LP cations in 2439 non-equivalent positions. For oxide crystal structures, it is observed that, going from bottom left to top right in the periodic table, LPs move away from the cation core and decrease in size. For a given kind of cation M*, the LP radius increases linearly with the M*–LP distance, the smallest rate being observed for Tl+and the largest for Cl5+. The influence of the anion type was also studied in the case of the Te4+cation. Overall, the same trends were observed. The smallest Te–LP distances and LP radii are found for anions of large size and small charge.
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