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Localization and steric effect of the lone electron pair of the tellurium Te 4+ cation and other cations of the p -block elements. A systematic study

Abstract : We developed a simple method based on pure geometrical concepts to localize lone pairs (LP) 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, LP moves away from the cation core and decreases 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 Cl 5+. The influence of the anion type was also studied in the case of the Te 4+ cation. Overall, the same trends are observed. The smallest Te-LP distances and LP radii are found for anions of large size and small charge.
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Submitted on : Wednesday, January 6, 2021 - 4:57:24 PM
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David Hamani, Olivier Masson, Philippe Thomas. Localization and steric effect of the lone electron pair of the tellurium Te 4+ cation and other cations of the p -block elements. A systematic study. Journal of Applied Crystallography, International Union of Crystallography, 2020, 53 (5), pp.1243-1251. ⟨10.1107/S1600576720010031⟩. ⟨hal-03100588⟩

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