Probing the electronic structure of complex crystals with electron energy loss spectroscopy: a study of natisites

The energy loss near edge structure (ELNES) of the O K and Ti L23 edges recorded in two compounds with the natisite structure, namely Li2TiOSiO4 and Li2TiOGeO4, are interpreted using ab initio band structure and ligand-field multiplet calculations. The origin of the different peaks observed in the experimental O K edge is discussed in terms of chemical bonding between the O atoms and their Ti and Si (Ge) nearest neighbours. In particular, the …