Modelling the crystal structures of Aurivillius phases

Computer simulation techniques are used to model the structures of several Aurivillius phases (with the general formula (Bi2O2)[A(m-1)(B)(m)O3m+1]) an d related compounds. The methods are based upon interatomic potentials and efficient energy minimisation procedures. The results indicate general agre ement between the simulated and experimental structures. From recent diffra ction data of the Bi2GeO5 system, a new refinement of the crystal structure has been obtained. A discussion of trends related to the Bi lone-pair para meters of these Aurivillius phases is also presented. (C) 2001 Published by Elsevier Science B.V.