W0058: Recent Advances in Structure Solution From Powder Diffraction Data

Crystal structure determination frequently is a prerequisite for the rational understanding of the solid state properties of new materials. Even though single crystal diffractometry is the method of choice when it comes to crystal structure determination, this approach is often impractical because of the difficulties involved in growing single crystals of appropriate size. High quality powder samples, on the other hand, are much easier to obtain. Using direct-space structure solution techniques, increasingly complex crystal structures can nowadays be solved directly from powder diffraction data. Combined with easy-to-use tools for model building and visualisation as well as molecular mechanics and first principles Density Functional Theory (DFT) calculations, crystal structure solution from powder diffraction data is becoming a routine task. To illustrate the applicability of direct-space Monte Carlo techniques to the crystal structure solution of organic and inorganic compounds, a variety of structure solutions with the program Powder Solve^1,2 will be presented.

Recent advances include the determination of a preferred orientation correction during the structure solution search and the use of parallel tempering, a newly implemented global search algorithm. As a complementary technique, first principles DFT calculations have been used successfully to validate structure solutions and to aid the subsequent Rietveld refinement.