Ternary Metal-Rich Phosphides: Structure, Bonding, and Site Preferences in ZrNbP and Hf1+xMo1-xP

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1995
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Cheng, Jun
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Miller, Gordon
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Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

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The Department of Chemistry was founded in 1880.

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Semiempirical electronic structure calculations are utilized to assess the bonding and metal atom arrangement in the recently discovered ternary phosphide ZrNbP, which adopts the Co2Si structure type. These same calculations reveal that ZrMoP should form in the Fe2P structure type due primarily to metal-metal interactions within each system. Related structural alternatives like the Cu2Sb-type and the Ni2In-type are also examined for their stability ranges as a function of valence electron concentration (vec). Synthesis and structural characterization of Hf1.MM00.94P by single-crystal X-ray diffraction are also reported and confirm the prediction of stability of the Fe2P structure type for this vec. Hf1.06Mo0.9494P crystallizes in the space group P62m

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Reprinted (adapted) with permission from Inorg. Chem., 1995, 34 (11), pp 2962–2968. Copyright 1995 American Chemical Society.

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Sun Jan 01 00:00:00 UTC 1995
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