Structure Determination, Mechanical Properties, Thermal Stability of Co₂MoB₄ and Fe₂MoB₄

The precise determination of atomic position of materials is critical for understanding the relationship between structure and properties, especially for compounds with light elements of boron and single or multiple transition metals. In this work, the single crystal X-ray diffraction is employed to analyze the atomic positions of Co₂MoB₄ and Fe₂MoB₄ with a Ta₃B₄-type structure, and it is found that the lengths of B-B bonds connecting the two zig-zag boron chains are 1.86 Å and 1.87 Å, but previously unreported 1.4 Å. Co and Fe atoms occupy the same crystallographic position in lattice for the doped samples and the valence is close to the metal itself, and Co/Fe K-edge X-ray Absorption Fine Structure(XAFS) spectra of borides with different ratios of Co to Fe are collected to detect the local environment and chemical valence of Co and Fe. Vickers hardness and nano indentation measurements are performed, together with the Density Functional Theory (DFT) calculations. Finally, Co₂MoB₄ possess better thermal stability than Fe₂MoB₄ evaluated by Thermogravimetric Differential Thermal Analysis (TG-DTA) results.