Abstract
AbstractMadelung constants were computed for a number of millerite (= lowtemperature NiS) type and high-pressure GeP-type structures, mainly for idealized representatives with all five A–B distances in the AB5polyhedra made equal. The millerite type proves to be electrostatically less favourable than a theoretical A[5]B[5]structure with symmetryP63/mmcdescribed previously, The same holds for the majority of the representatives of the high-pressure GeP type, notably also for the representative in which the AB5polyhedron has the same shape as the electrostatically optimal isolated AB5group of tetragonal symmetry: only models that are very close to the NaCl type are electrostatically more favourable.The results of the computations agree with the experience that A[5]B[5]structures do not occur for predominantly ionic compounds.
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