Chemical bond in alkali metal sulfates
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In the context of the density functional theory of the local electron density the valence and differential density distribution in crystalline sulfates of M2SO4 (M is Li, Rb, and Cs) and double sulfates of MLiSO4 were calculated using the pseudopotential method in the basis set of numerical atomic pseudo-orbitals. It is shown that in lithium sulfate crystallographically inequivalent oxygen atoms are in different charge states and have a different force of chemical bonding with sulfur. Anions are bonded to each other through lithium atoms that form tetrahedral complexes with oxygen. In rubidium sulfates the electron clouds of the anions overlap and chain structures form. Chemical bonding between the anion and the cation has an ionic nature. These features of the electron structure manifest themselves in double sulfates, where LiO4 complexes that link the anionic chains also form, and heavy metals serve as cations.
Keywordsdensity functional electron density sublattices differetial density chemical bonding lithium sulfate rubidium sulfate cesium sulfate double sulfates
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