Spectro-Diffractometry for Chemical-State Analysis Based on In-Advance Simulations

• Published in: Bulletin of the Chemical Society of Japan Vol. 71; no. 10; pp. 2375 - 2380
• Main Authors: Xiao, Yanan, Hayakawa, Shinjiro, Gohshi, Yohichi, Oshima, Masaharu, Okudera, Hiroki, Toraya, Hideo, Ohsumi, Kazumasa
• Format: Journal Article
• Language: English
• Published: Tokyo The Chemical Society of Japan 01.10.1998; Chemical Society of Japan
• ISSN: 0009-2673; 1348-0634
• DOI: 10.1246/bcsj.71.2375

We performed an in-advance simulation and experiments involving resonant X-ray powder diffraction with the incident X-ray energy being near to the absorption edge of a particular element in order to distinguish two chemical states of that element based on the principle of spectro-diffractometry. According to the simulation, we found reflections that are relatively sensitive to the exchange of the two anomalous scattering factors (f′) of the specified element at two crystallographic sites. The simulation and experiment results demonstrated that it is possible to obtain f′ curves for the two chemical states by measuring only a few peaks that are sensitive to f′ without greatly increasing the refinement errors, and that the way of selecting the peaks greatly influence the results. In other words, in-advance simulations are very important in this method. This method may make it possible to obtain nearly the same result in one-tenth machine time, and, moreover, to obtain site-selective XANES for powder samples using limited machine time.