Synthesis, Crystal Structure and Bonding Analysis of Intermetallic Compound BaAu3Zn2

Synthesis, Crystal Structure and Bonding Analysis of Intermetallic Compound BaAu3Zn2

Trinath Mishra a, Ram Dulare a*

a Department of Chemistry, Post Graduate College, Ghazipur, 233001 U. P., India

ABSTRACT

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.