Synthesis, Crystal and Electronic Structure, and Thermal Conductivity Investigation of the Hollandite-like Cs x Cr 5 Te 8 Phases (0.73 < x < 1).

This article presents a comprehensive study on the synthesis and structural and thermal conductivity properties of cesium-inserted chromium tellurides of formula CsCrTe. Single crystals of three different compositions ( = 0.73, 0.91, and 0.97) were successfully synthesized and suggested the existence of a solid solution in the range 0.73 < < 1. Through a detailed single-crystal characterization, the complete structure of these compounds is determined, revealing a distinct -type hollandite-like structural form derived from the hollandite structure, in contrast to the more commonly observed -type pseudo-hollandite in AMX-type chalcogenides (A = cation, M = transition metal, and X = chalcogen). Periodic density functional theory calculations predict the CsCrTe composition as the most stable, with a metallic conductive behavior. The thermal conductivity of bulk CsCrTe samples is measured to be 1.4 W m K at 300 K and increases with temperature up to 2 W m K at 673 K.