Synthesis, Crystal and Electronic Structure, and Thermal Conductivity Investigation of the Hollandite-like CsxCr5Te8 Phases (0.73 < x < 1)
Résumé
This article presents a comprehensive study on the synthesis and structural thermal conductivity properties of cesium-inserted chromium tellurides formula CsxCr5Te8. Single crystals three different compositions (x = 0.73, 0.91, 0.97) were successfully synthesized suggested existence solid solution in range 0.73 < x 1. Through detailed single-crystal characterization, complete structure these compounds is determined, revealing distinct B-type hollandite-like form derived from hollandite structure, contrast to more commonly observed A-type pseudo-hollandite AM5X8-type chalcogenides (A cation, M transition metal, X chalcogen). Periodic density functional theory calculations predict Cs0.73Cr5Te8 composition as most stable, with metallic conductive behavior. The bulk CsxCr5Te8 samples measured be 1.4 W m-1 K-1 at 300 K increases temperature up 2 673 K.
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