Li12Cu12.60Al14.37: a new ternary derivative of the binary Laves phases

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‐Fra...

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Bibliographic Details
Published in:Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2011-12, Vol.67 (12), p.i59-i62
Main Authors: Pavlyuk, Volodymyr, Dmytriv, Grygoriy, Tarasiuk, Ivan, Chumak, Ihor, Ehrenberg, Helmut
Format: Article
Language:English
Subjects:
Aluminum
Atoms & subatomic particles
Binary systems
Bonding
Chemical bonds
Chemical compounds
Crystal structure
Crystallography
Laves phase
Mathematical analysis
Polyhedra
Polyhedrons
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Summary: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.
ISSN:0108-2701
1600-5759
DOI:10.1107/S0108270111048566