A simple method has been developed based on pure geometrical concepts to localize lone pairs (LPs) of cations of the p-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.

中文翻译：

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碲 Te4+ 阳离子和 p 区元素的其他阳离子的孤电子对的定位和空间效应。系统研究

已经开发了一种基于纯几何概念的简单方法来定位 p 区元素的阳离子的孤对 (LP) 并对其空间效应进行建模。该方法应用于 1185 个在 2439 个非等价位置包含 LP 阳离子的结构。对于氧化物晶体结构，观察到，从元素周期表的左下角到右上角，LP 远离阳离子核并减小尺寸。对于给定类型的阳离子 M*，LP 半径随 M*–LP 距离线性增加，观察到的速率最小的是 Tl+，最大的是 Cl5+。在 Te4+ 阳离子的情况下，还研究了阴离子类型的影响。总体而言，观察到了相同的趋势。对于大尺寸和小电荷的阴离子，发现了最小的 Te-LP 距离和 LP 半径。