Li12Cu12.60Al14.37: a new ternary derivative of the binary Laves phases
International Union of Crystallography, 2011
Acta Crystallographica Section C
Volume 67, Issue 12, pages i59–i62, December 2011
How to Cite
Pavlyuk, V., Dmytriv, G., Tarasiuk, I., Chumak, I. and Ehrenberg, H. (2011), Li12Cu12.60Al14.37: a new ternary derivative of the binary Laves phases. Acta Crystallographica C, 67: i59–i62. doi: 10.1107/S0108270111048566
New ternary dodecalithium dodecacopper tetradecaaluminium, Li12Cu12.60Al14.37 (trigonal, Rm, 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.