Anion Displacements and the Lattice Energy of the 6 NaCl · MCl2 Family of Structures

Abstract

The anion displacements and the lattice energy have been calculated as a function of divalent ion radius for the 6 NaCl · MCl2 structure and compared with experimental results. The calcualtions are in agreement with the experimental observation that the 6 NaCl · MCl2 phases tend to form with (r++/r+) < 1.2 but not at larger values.