Refinement of simple crystal structures from synchrotron radiation powder diffraction data

Abstract

X-ray powder diffractometry with storage-ring radiation was used to test various aspects of a method for refining simple crystal structures (Si, CeO2 and Co3O4). Excellent powder patterns were obtained with 0.17° resolution parallel slits and 1 Å X-rays. The intensities were determined with a double-Gaussian profile-fitting function and used in the powder least-squares refinement program POWLS. Except for Si, the peaks were broadened because of small particle sizes. The R(Bragg) values were in the range 0.4–1.7%.