Li₁₂Cu_12.60Al_14.37: a new ternary derivative of the binary Laves phases

Abstract

New ternary dodecalithium dodecacopper tetradecaaluminium, Li(12)Cu(12.60)Al(14.37) (trigonal, R ̅3m, hR39), crystallizes as a new structure type and belongs to the structural family that derives from binary Laves phases. The Li atoms are enclosed in 15- and 16-vertex and the Al3 atom in 14-vertex pseudo-Frank-Kasper polyhedra. The polyhedra around the statistical mixtures of (Cu,Al)1 and (Al,Cu)2 are distorted icosahedra. The electronic structure was calculated by the TB-LMTO-ASA (tight-binding linear muffin-tin orbital atomic spheres approximation) method. The electron localization function, which indicates bond formation, is mostly located at the Al atoms. Thus, Al-Al bonding is much stronger than Li-Al or Cu-Al bonding. This indicates that, besides metallic bonding which is dominant in this compound, weak covalent Al-Al interactions also exist.