The Monte Carlo method for finding missing atoms in solving crystal structures from powder diffraction data without applying a rigid-body approximation

The Monte Carlo method is applied to finding missing atoms in solving inorg anic crystal structures without applying a rigid-body approximation. Whole powder patterns of alpha -SiO2 and Mg2SiO4 were used for testing a procedur e. Four atoms among the six in the asymmetric unit of Mg2SiO4 could be foun d in the present analysis. The use of well-refined profile parameters enhan ced the frequency of correct structure configurations in the Monte Carlo se arch. Utilizing structural information available for constructing a trial c onfiguration is also considered to be important for efficiently searching t he structure solution. A procedure for assignment of equivalent positions t o respective atoms is presented. The method can be used as a powerful tool for finding missing atoms in a partially solved structure. A histogram of w eighted reliability index in Monte Carlo calculations is very informative f or evaluating the performance of the method. (C) 2001 International Centre for Diffraction Data.