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Title: Gallium Pnictides of the Alkaline Earth Metals, Synthesized by Means of the Flux Method: Crystal Structures and Properties of CaGa[subscript 2]Pn[subscript 2], SrGa[subscript 2]As[subscript 2], Ba[subscript 2]Ga[subscript 5]As[subscript 5], and Ba[subscript 4]Ga[subscript 5]Pn[subscript 8] (Pn = P or As)

The focus of this paper is on the structural characterization of the new Zintl phases CaGa{sub 2}P{sub 2}, CaGa{sub 2}As{sub 2}, SrGa{sub 2}As{sub 2}, and Ba{sub 2}Ga{sub 5}As{sub 5}, and the solid solution (Ba{sub 0.85(1)}Sr{sub 0.15}){sub 2}Ga{sub 5}As{sub 5}, all of which were synthesized from molten metal fluxes.CaGa{sub 2}P{sub 2}, CaGa{sub 2}As{sub 2}, and SrGa{sub 2}As{sub 2} have layered structures with polyanionic layers made of ethane-like Ga{sub 2}P6 and Ga{sub 2}As6 motifs fused through common edges; the polyanionic substructure in Ba{sub 2}Ga{sub 5}As{sub 5} consists of condensed Ga{sub 2}As6 units and GaAs{sub 4} tetrahedra. Ba{sub 4}Ga{sub 5}P{sub 8} and Ba{sub 4}Ga{sub 5}As{sub 8}, another pair of new compounds with channel-like 3D structures, were also synthesized from metal fluxes, and their structures were established from single-crystal X-ray and synchrotron powder diffraction. They are based on GaP{sub 4} and GaAs{sub 4} tetrahedra, with parts of their structures being heavily disordered. The electronic structures computed with the linear muffin-tin orbital (LMTO) method are discussed as well, alongside the thermopower and the electrical conductivity, measured on single crystals of Ba{sub 2}Ga{sub 5}As{sub 5} and the solid solution (Ba{sub 0.85(1)}Sr{sub 0.15}){sub 2} Ga{sub 5}As{sub 5}. They demonstrate that such an approach would be an effectivemore » way to fine-tune the transport properties.« less
Authors:
; ; ;  [1]
  1. (Delaware)
Publication Date:
OSTI Identifier:
1028519
Resource Type:
Journal Article
Resource Relation:
Journal Name: Eur. J. Inorg. Chem.; Journal Volume: 2011; Journal Issue: (26) ; 09, 2011
Research Org:
Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
Sponsoring Org:
OTHERUNIVERSITY
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALKALINE EARTH METALS; CRYSTAL STRUCTURE; DIFFRACTION; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; GALLIUM; MONOCRYSTALS; PNICTIDES; SOLID SOLUTIONS; SYNCHROTRONS; TRANSPORT