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Author Kleinke, H. ♦ Felser, C.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword MATERIALS SCIENCE ♦ CRYSTAL STRUCTURE ♦ ELECTRONIC STRUCTURE ♦ ZIRCONIUM ALLOYS ♦ HAFNIUM ALLOYS ♦ ANTIMONY ALLOYS ♦ SCANDIUM ALLOYS ♦ COBALT ALLOYS ♦ NICKEL ALLOYS ♦ INTERMETALLIC COMPOUNDS ♦ LATTICE PARAMETERS ♦ BAND THEORY ♦ THEORETICAL DATA ♦ EXPERIMENTAL DATA
Abstract The new antimonides MFe{sub 1{minus}x}Sb can be synthesized by arc-melting of M, Fe, and MSb{sub 2} (M = Zr, Hf). All title compounds crystallize in the TiNiSi structure type (space group Pnma, Z = 4). The lattice parameters of the new phases of MFe{sub 1{minus}x}Sb, as obtained from the bulk samples of the nominal compositions MFeSb, are a = 681.4(1) pm, b = 417.87(7) pm, c = 740.3(1) pm for ZrFe{sub 1{minus}x}Sb and a = 674.0(1) pm, b = 412.0(2) pm, c = 729.7(2) pm for HfFe{sub 1{minus}x}Sb. Under the reaction conditions used, the occupancy factors of the iron position content of ZrFe{sub 1{minus}x}Sb does not exceed 68(1)% (i.e., x = 0.32(1)). Extended Hueckel calculations, performed on the hypothetical model structures ZrFeSb and ZrFe{sub 0.75}Sb, point to the phase ZrFe{sub 1{minus}x}Sb being metallic, independent of the x value. The band structure of ZrFeSb, obtained with ab initio LMTO calculations, reveals a three-dimensional metallic conductivity and a nonmagnetic ground state.
ISSN 00224596
Educational Use Research
Learning Resource Type Article
Publisher Date 1999-05-01
Publisher Place United States
Journal Journal of Solid State Chemistry
Volume Number 144
Issue Number 2


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