X-ray powder diffraction ab initio structure solution of materials from solid state synthesis: the copper oxide case

Abstract

Abstract The results of an ab initio structure determination of a series of CuO powder samples are reported. It is shown that the thermal treatment affects the peak broadening and overlapping and determines the possibility to get the cell size and the atomic positions. It is also demonstrated that the highest level of sintering not always assures the best results in the ab initio procedure as can be seen from the CuO sample prepared at 1273 K. This study suggests that, when possible, it is better to apply the ab initio procedure to a series of samples differently annealed than to use directly the highest sintered powder.