L2,3 x-ray absorption spectroscopy and multiplet calculations for KMF3 and K2NaMF6 (M=Ni,Cu)

Abstract
The electronic structures of nickel and copper have been studied for KMF3 and K2NaMF6 compounds by x-ray absorption spectroscopy at the Ni and Cu L2,3 edges in order to characterize the MF chemical bond. The spectral features have been interpreted based on the mixing of two ground-state configurations |3dn+|3dn+1L¯. Multiplet calculations were used to simulate each spectrum in order to quantify the charge transfer from fluorine to the transition metal yielding a 40% ground-state contribution of the 3d8 configuration for K2NaCuF6 and 65% of the 3d7 configuration for K2NaNiF6.