title: Li(12)Cu(12.60)Al(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.
authors.affiliation: Department of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla and Mefodiya str. 6, 79005 Lviv, Ukraine. vpavlyuk2002@yahoo.com
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Pavlyuk
authors.forename: Grygoriy
authors.initials: G
authors.lastname: Dmytriv
authors.forename: Ivan
authors.initials: I
authors.lastname: Tarasiuk
authors.forename: Ihor
authors.initials: I
authors.lastname: Chumak
authors.forename: Helmut
authors.initials: H
authors.lastname: Ehrenberg