Whole-profile structure solution from powder diffraction data using simulated annealing

Abstract

Techniques and methods to facilitate the solution of structures by simulated annealing have been developed from the starting point of a space group and lattice parameters. The simulated-annealing control parameters have been systematically investigated and optimum values characterized and determined. Most significant is the inclusion of electrostatic-potential penalty functions in a non-linear least-squares Rietveld refinement procedure. The long-range electrostatic potentials are calculated using a general real-space summation which can be used for all space groups. In addition, a general weighting scheme for penalty functions negates the need to determine weighting schemes experimentally. Also investigated and improved is the non-linear least-squares minimization procedure used in the refinement of structural parameters. The behaviour and success of the techniques have been tested on X-ray diffraction powder data against the known structures of AlVO4inP1 with 18 atoms in the asymmetric unit, K2HCr2AsO10inP31with 15 atoms in the asymmetric unit excluding hydrogen, and [Co(NH3)5CO3]NO3.H2O inP121with 15 atoms in the asymmetric unit excluding hydrogen.