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Abstract:
The new antimonides MFe1-xSb can be synthesized by arc-melting of M, Fe,
and MSb2 (M = Zr, Hf), All title compounds crystallize in the TiNiSi
structure type (space group Pnma, Z = 4). The lattice parameters of the
new phases MFe1-xSb, 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 ZrFe1-xSb and a = 674.0(1) pm, b = 412.0(2) pm, c = 729.7(2) pm
for HfFe1-xSb. Under the reaction conditions used, the occupancy factors
of the iron position content of ZrFe1-xSb does not exceed 68(1)% (i.e. x
= 0.32(1)), Extended Huckel calculations, performed on the hypothetical
model structures "ZrFeSb" and "ZrFe0.75Sb", point to the phase ZrFe1-xSb
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.
(C) 1999 Academic Press.
