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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.

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