The role of derivative lattices in the prediction of crystal structures

Tony Santoro (NCNR)

Recently, an approach that indicates the possibilities of new structures has been proposed by Hart et al. [1]. The method is based on simple geometric concepts and makes use of derivative lattices generated with an algorithm described in the early seventies [2]. The structures considered in this approach are in general confined to binary systems with few atoms in the unit cell (usually located on special sites) and with simple atomic correlations. In this study, the use of derivative lattices is similar to that adopted by Hart, but, strictly speaking, in our case, these lattices just provide a basis for building structural models to fit experimental data obtained form existing crystalline materials. In addition, the crystallographic implications connected with the use of derivative lattices will be analyzed in detail and their application in the solution of complex crystal structures will be illustrated with a number of examples.

[1] Hart et al. Nature Materials, 6, 941 (2006) [2] Santoro et al. Acta Cryst A26, 124 (1970); A28, 284 (1972)

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