Semi-quantitative theory of the structures of simple ionic crystals
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A simple theory is developed which shows that the regions of stability of the CsCl, NaCl and ZnS structures can be demarcated in a two-dimensional plot of the radius ratio versus the strength of the van der Waals interaction. There is good agreement with experiment. The effect of pressure on these structures is explained qualitatively. The increased occurrence of the ZnS structure and the decreased stability of the CsCl structure in the A2+ B2− crystals compared to the A+B− crystals is also explained. Finally it is shown that the radius ratio and the polarizabilities of the ions are the important factors that determine the structures of AB2 crystals.
KeywordsIonic crystals crystal structures repulsion potential van der Waals interactions
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