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Using the results of computer modeling and experiment, an analysis has been made of the effect of hydrogen and its kinetics on the nature of the formation of cluster-block configurations in alloys – Laves phases based on Friauf polyhedra and kagome structures that determine the characteristics of new materials with the aim of advancing the ecological and energy-saving technologies for producing ultrapure hydrogen and then its accumulation in the concerning alloys.

Abstract: The AgPd3Se compound was synthesised from individual elements by solid-state chemical reactions and structurally characterized by powder X-ray diffraction data. AgPd3Se displays cubic symmetry, space group Pa3̄, unit cell parameter a=8.6289(1)Å and Z=8. Double-Friauf polyhedra (DFP), defined by Pd and Se atoms, form the basic structural building block of the AgPd3Se crystal structure. The Ag atoms occupy the centres of DFPs forming an Ag–Ag dimer (2.792(2)Å). The packing of DFPs forms two kinds of interpenetrating networks that show similar features as three-dimensional Penrose tiles. AgPd3Se is isostructural with CaAu3Ga. The electric resistivity as well as the electronic structure calculation suggests metallic behaviour. [Copyright &y& Elsevier]