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Syntheses, Structure, Physical Properties, and Electronic Structures of DyCu x Al 12– x (4.0 ≤ x ≤ 6.0)
Author(s) -
Lin Hua,
Cai WeiZhao,
Shi YongFang,
Chen Ling
Publication year - 2011
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201100367
Subject(s) - chemistry , electronic structure , tin , crystal structure , polyhedron , crystallography , homogeneous , fermi level , vertex (graph theory) , structure type , metal , solid state , condensed matter physics , computational chemistry , thermodynamics , electron , physics , graph , geometry , mathematics , organic chemistry , discrete mathematics , quantum mechanics
The title phases are synthesized from an elemental mixture by high temperature solid‐state reactions and the single‐crystal structure refinement of DyCu 5.51(4) Al 6.49(4) reveals its ThMn 12 ‐type structure. The structure can be viewed as a 3D condensed network of Dy‐centered, 20 vertex [Al 4 Cu 8 M 8 ] polyhedra, in which Cu/Al disorder has been observed on the M site (8 j ). A homogeneous range of DyCu x Al 12– x (4.0 ≤ x ≤ 6.0) has been observed. The metallic electrical conductivities of DyCu x Al 12– x decrease as x increases following the decreasing trend of the densities of states at the Fermi level based on tight‐bonding linear muffin‐tin orbital (TB‐LMTO) calculations.