Experimental and computational investigations of TiIrB. A new ternary boride with Ti${}_{1+x}$Rh${}_{2-x+y}$Ir${}_{3-y}$B${}_3$-type structure

A new ternary phase, TiIrB, was synthesized by arc-melting of the elements and characterized by powder X-ray diffraction. The compound crystallizes in the orthorhombic Ti${}_{1+x}$Rh${}_{2-x+y}$Ir${}_{3-y}$B${}_3$ structure type, space group Pbam (no. 55) with the lattice parameters a = 8.655(2), b = 15.020(2), and c = 3.2271(4) Å. Density Functional Theory (DFT) calculations were carried out to understand the electronic structure, including a Bader charge analysis. The charge distribution of TiIrB in the Ti${}_{1+x}$Rh${}_{2-x+y}$Ir${}_{3-y}$B${}_3$-type phase has been evaluated for the first time, and the results indicate that more electron density is transferred to the boron atoms in the zigzag B${}_4$ units than to isolated boron atoms.