Full Multiple-Scattering Approach to Na K-Edge XANES of NaCl–KCl Mixed Crystal

Abstract

In this work we studied the Na K-edge XANES spectra of pure NaCl crystal and NaCl–KCl mixed crystal measured by Murata et al. to clarify the geometric and electronic structure around X-ray absorbing atoms by use of the short-range order full multiple scattering calculation. The changes observed in the experimental XANES for the increase of KCl concentration are qualitatively explained by assuming that in a very small scale NaCl and KCl grains are to be in contact with each other. We also found that the Na–Cl distance in the boundary region remains nearly the same as in NaCl crystal. The net charge on Na ion in pure NaCl crystal is also estimated and found to be slightly smaller than that in NaF crystal.