Synthesis, Crystal Structure and Bonding Analysis of Intermetallic Compound BaAu3Zn2

The intermetallic compound BaAu3Zn2 has been synthesized through fusion of stoichiometric metals in sealed Ta tube at 800 °C using high-frequency furnace followed by annealing at 400°C for two weeks. The synthesized compound characterized by powder, single crystal X-ray diffraction techniques. BaAu3Zn2 crystallized in the orthorhombic system with space group Pnma and Pearson symbol - oP24 and utilizes the same set of Wyckoff sequence (dc4 ) as SrZn5 structure where Au atoms replace Zn atoms on 4c Wyckoff sites with different bonding patterns. The structure contains three structural motifs (a) Hexagonal-diamond-like gold host lattice (b) Interstitial Ba atoms (blue) and (c) Infinite linear chains along b axis formed by only Zn atoms (green). Bonding analyses indicate a typical polar intermetallic behavior for BaAu3Zn2. Keywords: Polar intermetallics; gold rich phases; LMTO-ASA approximation; isotropic deformation; DOS and COHP calculations; X-ray diffraction.