IONIC STRUCTURES AS INTERCALATION COMPOUND HOST LATTICES - AN AB-INITIO PERTURBED ION STUDY ON LATTICE STRETCHING

The effect of lattice expansion along one axis on lattice energy has b een analyzed from a theoretical viewpoint. Thirteen ionic structures ( LiF, NaF, NaCl, MgO, CsF, CsCl, TiO2, ZrO2 (m), ZrO2 (t), ZrO2 (c), Ca F2, SrTiO3 and KMgF3) have been considered due to their role as potent ial host lattices for intercalation compounds of the CsF Brl type. The ir structural parameters have been optimized and lattice energies eval uated by means of the ab initio perturbed ion method. Results indicate that the most easily stretchable structures based on energy requireme nts and therefore the best suited as host lattices in this kind of int ercalation compound, are those with a rock salt or perovskite type of structure, particularly those formed by low charge ions.