6533b856fe1ef96bd12b2496

RESEARCH PRODUCT

Differences and Similarities between the Isotypic AntimonidesMFe1−xSb, ScCo1−xSb, andMNiSb (M=Zr, Hf)

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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.