Ternary metal-rich phosphides: Structure, bonding, and site preferences in ZrNbP and Hf{sub 1+x}Mo{sub 1-x}P

Journal Article · Wed May 24 04:00:00 EDT 1995 · Inorganic Chemistry

DOI:https://doi.org/10.1021/ic00115a025· OSTI ID:483606

Miller, G J; Cheng, Jun ^[1]

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1. Iowa State Univ., Ames, IA (United States)

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)).

• Sponsoring Organization: USDOE
• OSTI ID: 483606
• Journal Information: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 11 Vol. 34; ISSN 0020-1669; ISSN INOCAJ
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
CHEMICAL PREPARATION
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
HAFNIUM PHOSPHIDES
MATHEMATICAL MODELS
MOLYBDENUM PHOSPHIDES
NIOBIUM PHOSPHIDES
STOICHIOMETRY
X-RAY DIFFRACTION
ZIRCONIUM PHOSPHIDES