Abstract
Abstract The new ternary compound La3Ni4Al2 has been synthesized and the crystal structure has been studied by X-ray single crystal diffraction. La3Ni4Al2 is the first aluminide, crystallizing in the La3Ni4Ga2-type. The crystal structure of La3Ni4Al2 consists of La-layers and hetero-atomic Ni/Al layers, sequentially alternating along the a axis (pseudo-hexagonal c axis). According to electronic structure calculations using the tight-binding linear muffin-tin orbital method in the atomic-sphere approximation (TB-LMTO-ASA), strong Al–Ni interactions have been established. The coordination polyhedra for the Al atoms are cuboctahedra, whereas the bicapped square prism and bicapped square antiprism are typical for nickel atoms. The lanthanum atoms are enclosed in pseudo Frank–Kasper polyhedra.
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