FIGURE 3.

Interactions of a hexacoordinated magnesium ion with two anionic oxygen atoms and four water molecules (only the two in-plane water molecules are shown). Illustrated distances and angles are based on the QM calculations. Arrows represent electrostatic, polarization, and charge transfer components of the interaction energy as obtained by NEDA and given in Table 2. Only the major components of the interaction energy are shown. The exchange term, which is favorable but significantly weaker than the corresponding charge transfer and polarization terms, is omitted from the schematic diagram for clarity.