Synthesis, crystal and electronic structures of Zr–Pd–Ga system alloy

In our latest publication we report the new ternary compound Zr₇Pd_7-xGa_3+x (0 ≤ x ≤ 1.8), which was synthesized by arc melting the elements under argon and subsequent annealing the ingots at 870 K for 720 h. The polycrystalline samples were characterized by powder X-ray diffraction (XRD) and the crystal structure of the compound was determined from single crystal X-ray diffraction data. The crystal structure of Zr₇Pd₇Ga₃ is represented by a 3D Pd–Ga framework built of sinusoidal layers of Pd and Ga stacking along the b axis sandwiching the Zr atoms. Our electronic structure calculations revealed that substitution of Pd by Ga reduces destabilization contributed by strong Pd–Pd anti-bonding interactions, thus stabilizing Zr₇(Pd,Ga)₁₀. Additionally, strong heteroatomic bonding between Zr and the Pd/Ga substructure, puts it into the class of polar intermetallics.

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