THE ANALYSIS OF EMPTY SPACE IN THE PDGA5 STRUCTURE

The structure of PdGa5 is characterized by a framework of condensed bi capped tetragonal antiprisms [PdGa10]. The appropriate symmetry govern ed periodic nodal surface (PNS) divides the space into two labyrinths, The atoms of the coordination polyhedra are located in one labyrinth or are close to the surface. The second labyrinth seems to be ''empty' '. The electron localization function (ELF) calculated by the TB-LMTO method, shows that the ''empty'' labyrinth contains the regions with h igh ELF values. These regions are related to inter-polyhedral Ga-Ga bo nds forming Ga-4 squares. The vertices of eight covalently bonded Ga-4 squares build tetragonal antiprisms which are centered by Pd atoms. H igh electron density but tow ELF values inside these coordination poly hedra of Pd represent regions of delocalized (metal-like) electrons. T hus, the PNS separates the regions of different bonding character. Som e relations to stuffed derivatives of the PdGa5 structure are discusse d.