Crystal Structure, Microhardness and Thermal Expansion of Ternary TaIr₂B₂ Boride

The ternary TaIr₂B₂ boride was prepared by the reaction between iridium and TaB₂ powders. It was shown that a choice in favor of any crystal structure of TaIr₂B₂ boride using only X-ray powder diffraction analysis and single-crystal XRD is rather difficult to make. The DFT calculations were carried out to predict the energetically preferred crystal structure of TaIr₂B₂. The ¹¹B solid-state NMR spectrum of TaIr₂B₂ was recorded for the first time. A combination of diffraction and spectroscopic methods, as well as theoretical calculations, allowed us to make clear choice in favor of the triclinic space group \(P\bar{1}\) for the crystal structure of TaIr₂B₂. The Vickers microhardness value for TaIr₂B₂ was found to be 17.9 ± 2.3 GPa, and the ternary TaIr₂B₂ boride can be considered a hard material. Therefore, the family of hard ternary boride phases got a new member. The coefficients of thermal expansion of TaIr₂B₂ measured by in situ high-temperature XRD analysis are independent of temperature along the a and b axes, but the CTE along the c axis deviates noticeably at elevated temperatures. The findings for the new ternary TaIr₂B₂ boride are of interest for the rational design of complex structural materials containing Ta–Ir–B-based components and prediction of their high-temperature behavior. Further research into this ternary boride as well as other iridium-containing ternary borides will provide a tool to solve the problems faced by high-temperature materials science.