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Title: Zn13(CrxAl1-x)27 (x = 0.34-0.37): a new intermetallic phase containing icosahedra as building units

The title compounds Zn{sub 13}(Cr{sub x}Al{sub 1-x}){sub 27} (x = 0.34-0.37) were obtained by melting the pure elements at 923 K, and followed by a heat treatment at 723 K in a tantalum container. According to single crystal structural analysis, the title compounds crystallize in the rhombohedral system, adopting a new structure type (R-3m, a = 7.5971(8), c = 36.816(6), for crystal I). Single crystal X-ray structural analysis reveals a statistical mixing of Cr/Al in their crystallographic positions. Single crystal and powder X-ray diffraction as well as energy dispersive X-ray analyses suggested the title phase to have a narrow homogeneity range. The substructure of Zn{sub 13}(Cr{sub x}Al{sub 1-x}){sub 27} shows close resemblance with the Mn{sub 3}Al{sub 10} structure type. A bonding analysis, through crystal orbital Hamiltonian populations (COHPs), of 'Cr{sub 9}Al{sub 18}Zn{sub 13}' as a representative composition indicated that both homo- and heteronuclear interactions are important for the stability of this new phase.
Authors:
; ;
Publication Date:
OSTI Identifier:
1025606
Report Number(s):
IS-J 7617
Journal ID: 0044-2968; TRN: US201120%%724
DOE Contract Number:
DE-AC02-07CH11358
Resource Type:
Journal Article
Resource Relation:
Journal Name: Zeitschrift fuer Kristallographie; Journal Volume: 226; Journal Issue: 7
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; BONDING; DIFFRACTION; HAMILTONIANS; HEAT TREATMENTS; INTERMETALLIC COMPOUNDS; MELTING; MONOCRYSTALS; STABILITY; TANTALUM; X-RAY DIFFRACTION