caa a22 4500 463240146 CHVBK 20180405153310.0 cr unu---uuuuu 170326e20070901xx s 000 0 eng 10.1007/s10947-007-0120-y doi (NATIONALLICENCE)springer-10.1007/s10947-007-0120-y Chemical bond in alkali metal sulfates [Elektronische Daten] [Yu. Zhuravlev, L. Zhuravleva, O. Golovko] 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. Springer Science+Business Media, Inc., 2007 density functional nationallicence electron density nationallicence sublattices nationallicence differetial density nationallicence chemical bonding nationallicence lithium sulfate nationallicence rubidium sulfate nationallicence cesium sulfate nationallicence double sulfates nationallicence Zhuravlev Yu HPE SEI "Kemerovo State University”, Russia aut Zhuravleva L. HPE SEI "Kemerovo State University”, Russia aut Golovko O. HPE SEI "Kemerovo State University”, Russia aut Journal of Structural Chemistry Springer US 48/5(2007-09-01), 789-795 0022-4766 48:5<789 2007 48 10947 https://doi.org/10.1007/s10947-007-0120-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0120-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhuravlev Yu HPE SEI "Kemerovo State University”, Russia aut NATIONALLICENCE 700 1- Zhuravleva L. HPE SEI "Kemerovo State University”, Russia aut NATIONALLICENCE 700 1- Golovko O. HPE SEI "Kemerovo State University”, Russia aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/5(2007-09-01), 789-795 0022-4766 48:5<789 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer