Synthesis, crystal structure and electronic structure of AgxZrTe2

Abstract

A systematic study of the crystal and electronic structure of the intercalation compound AgxZrTe2 in the Ag concentration range of x = 0–0.37 has been performed. It was found that the Ag atoms occupy the sites in the interlayer gap that are tetrahedrally coordinated by the Te atoms. The chemical bond is provided by the Ag 4d/Te 5p hybridization. The comparison of the studied electronic structure with the available data on the electrochemical measurements of AgxZrTe2 in the temperature range of 200–400 °C indicates the formation of covalent centers accompanied by the formation of the half-filled band of Ag 4d/Te 5p hybridized states. The shape of the phase diagram in the region of low Ag concentrations coincides with that observed for AgxTiTe2, in which the stability of the covalent centers is confirmed by the Ag 5s/Ti 3d hybridization. This indicates the universal character of the influence of the localized or extended states of conduction electrons on the phase diagram of intercalation compounds.