Abstract
Semiempirical electronic structure calculations are utilized to assess the bonding and metal atom arrangement in the recently discovered ternary phosphide ZrNbP, which adopts the Co{sub 2}Si structure type. These same calculations reveal that ZrMoP should form in the Fe{sub 2}P structure type due primarily to metal-metal interactions within each system. Related structural alternatives like the Cu{sub 2}Sb-type and the Ni{sub 2}In-type are also examined for their stability ranges as a function of valence electron concentration (vec). Synthesis and structural characterization of Hf{sub 1.06{minus}}Mo{sub 0.94}P by single-crystal X-ray diffraction are also reported and confirm the prediction of stability of the Fe{sub 2}P structure type for this vec. Hf{sub 1.06}Mo{sub 0.94}P crystallizes in the space group P62m(No.189); a=6.8954(4) {Angstrom}; c= 3.4164(4) {Angstrom}; Z=3; R=0.024; R{sub w} = 0.027 (I {ge} 3 {sigma}(I)).
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