Chemical Bonding in Zinc-based Intermetallic Compounds with the CuTi or the CsCl Type of Structure

The chemical bonding in the intermetallic compounds ZnPd and ZnPt with the tetragonal CuTi type of structure, and in the chemically related intermetallic compounds ZnNi, ZnCu, ZnAg, and ZnAu with the cubic CsCl type of structure, is examined applying the electron localizability approach. The analysis of the chemical bonding reveals charge transfer from zinc to the transition metal (TM), in line with the respective electronegativities. While in ZnNi, ZnCu, and ZnAg as well as ZnPd and ZnPt the Zn-TM interactions are described by multi-center bonding and ionic interactions, mainly ionic interactions are found in the intermetallic compound ZnAu. Going from ZnNi over ZnPd to ZnPt, a gradual change from isotropic to more and more anisotropic distribution of the atomic interactions is detected, resulting in a more pronounced tetragonal distortion