Abstract
The effect of lattice expansion along one axis on lattice energy has been analyzed from a theoretical viewpoint. Thirteen ionic structures (LiF, NaF, NaCl, MgO, CsF, CsCl, TiO 2, ZrO 2 (m), ZrO 2 (t), ZrO 2 (c), CaF 2, SrTiO 3 and KMgF 3) have been considered due to their role as potential host lattices for intercalation compounds of the CsF·Br 2 type. Their structural parameters have been optimized and lattice energies evaluated by means of the ab initio perturbed ion method. Results indicate that the most easily stretchable structures based on energy requirements and therefore the best suited as host lattices in this kind of intercalation compound, are those with a rock salt or perovskite type of structure, particularly those formed by low charge ions.
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