Al3AuIr: A New Compound in the Al-Au-Ir System.

A new ternary phase with a composition of Al3AuIr has been found in the Al-rich area of the Al-Au-Ir system. Differential thermal analysis indicates a melting point of 990 °C, and single-crystal X-ray diffraction measurements reveal that this ternary phase adopts a Ni2Al3 structure type (space group P3m1) with a = 4.2584(5) Å and c = 5.1991(7) Å. This compound is isostructural to the Al3Cu1.5Co0.5 phase also found in the Al-rich part of the Al-Cu-Co ternary diagram. Experimental evidence combined with ab initio calculations point toward an Al3AuIr phase stabilized by a Hume-Rothery mechanism. Quantum chemical calculations indicate two-center and multicenter interactions in the Al3AuIr phase. Layered distribution of two-center interactions separated by regions with four- and five-center bonds suggests a preferential cleavage of the material at puckered planes perpendicular to the [001] direction. [ABSTRACT FROM AUTHOR]