Ternary intermetallics Hf13.0Ni40.8Ga30.9 and Zr13.0Ni40.6Ga31.0

Ternary compounds Hf13.0Ni40.8Ga30.9 and Zr13.0Ni40.6Ga31.0 were synthesized from the pure elements in arc-melting reactions; their structures were characterized through X-ray diffraction of single crystals. Each compound adopts a hexagonal structure of type Y13Pd40Sn31 and crystallizes in space group P6/mmm (No. 191). The cell parameters of Hf13.0Ni40.8Ga30.9 are a = 17.895(3) Å; c = 8.2434(16) Å; V = 2286.0(6) Å3; R1/wR2 = 0.0299/0.0598. The cell parameters of Zr13.0Ni40.6Ga31.0 are a = 17.964(3) Å; c = 8.2757(17) Å; V = 2312.7(7) Å3; R1/wR2 = 0.0348/0.0686. These structures comprise polyhedra with diverse coordination numbers – Hf 12–15, Ni and Ga 6–12. Analysis of the structures reveals layer frameworks based on structures of type CaCu5, accompanied with atomic substitution and elimination on the layers and decreased values of the concentration of valence electrons. Calculated electronic structures reveal a strong contribution from a Ni–Ga interaction and the characteristics of a polar intermetallic phase.