Inclusion of symmetry for the enhanced determination of crystalline structures from powder diffraction data using simulated annealing

Abstract

Significant improvements compared with the results obtained by other authors are achieved when space symmetry information obtainable from powder diffraction data is applied to the calculation of the TiO₂(anatase) and TiO₂- (rutile) structure; imposing symmetry conditions increases the number of times that the correct structure is generated in a set of runs and leads to more accuracy in the atomic positions.