Structures with alternatively occupied tetrahedral and octahedral interstices in hexagonal and mixed close-packed anion sublatticesстатья
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Аннотация:A classification of phases with a close packing of anions is developed in terms of alternatively occupied tetrahedral and octahedral interstices. The proposed criteria allow the crystal structure, homogeneity range, and defect structure of such phases to be predicted. The stoichiometry and structure of a few hybrid phases, combining structural bases of FeGa2S4 and CdI2, are predicted. The limiting concentration delta(lim) of vacancies in the homogeneity range of nonstoichiometric phases with close-packed anion sublattices is determined by the number N-(2) Of second-neighbor cations: delta(lim) = 1/N-(2); for delta greater than or equal to 0.5/N-(2), defect ordering occurs.