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The Madelung contribution to the lattice energy of simple binary crystal structures and lanthanide oxide fluorides with different types of disorder has been calculated by summation of Coulomb interactions and additional consideration of surface effects. In the case of NaCl, CsCl, ZnS and CaF 2  the agreement with mathematically exactly calculated values is better than 1 %. For the cubic high temperature modification of YOF it could be shown that a structure with long range order and short range disorder is more favourable from the energetic point of view than a stochastic distribution of the anions over all anion sites of the crystal.

zeitschrift für naturforschung b

Ein neues Verfahren zur numerischen Berechnung des Madelung-Anteils der Gitterenergie ionischer Kristalle / A New Method for the Numerical Calculation of the Madelung Contribution of the Lattice Energy in Ionic Crystals