Solid Solutions PdTe1– xBix (x < 0.8) with the NiAs Structure in the Pd–Bi–Te System

Abstract

Three solid solutions in the Pd–Bi–Te system were obtained by high-temperature ampoule synthesis from the elements at 700°C. The crystal structures of the solid solutions were determined using powder diffraction data by the full-profile Rietveld method. The solid solutions PdTe_0.33Bi_0.67 (a = 4.19816(8) Å, c = 5.6861(1) Å), PdTe_0.5Bi_0.5 (a = 4.18888(9) Å, c = 5.6778(1) Å), and PdTe_0.67Bi_0.33 (a = 4.17796(8) Å, c = 5.6733(1) Å) belong to the PdTe_{1 – x}Bi_x series: the structures of compounds are based on the statistical substitution of Bi atoms for Te atoms in the PdTe structure (NiAs type, hexagonal system, space group P6₃/mmc). The concentration limit for substitution in the PdTe_{1 – x}Bi_x series of solid solutions is in the 0.67 < x < 0.8 range. Band structure calculations demonstrate the metallic nature for all compounds and similar electronic structures for PdTe, PdTe_{1– x}Bi_x, and PdBi.