Hf{sub 5.08}Mo{sub 0.92}P{sub 3}, a new mixed transition-metal phosphide: Structure, bonding, and site preferences

Journal Article · Thu Feb 01 04:00:00 EST 1996 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1006/jssc.1996.0049· OSTI ID:223733

Cheng, J; Franzen, H F ^[1]

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

A new structure type which is similar to that of many known binary early transition-metal phosphides, sulfides, and selenides has been found in the ternary HF-Mo-P system. The compound Hf{sub 5.08}Mo{sub 0.92}P{sub 3} has been synthesized by high-temperature techniques and characterized by single-crystal X-ray diffraction. This space group is Pnma (no. 62) with lattice parameters a = 18.231(7), b = 3.537(1), c = 9.695(5), Z = 4. The strength of the metal-metal and metal-phosphorus bonding in different metal sites in Hf{sub 2}P and Hf{sub 5.08}Mo{sub 0.92}P{sub 3} has been determined by both Pauling bond orders (PBO) and Mulliken overlap populations (MOP) from extended Hueckel tight-band calculations. Site preferences of the two metals in Hf{sub 5.08}Mo{sub 0.92}P{sub 3} are evaluated by MOP analysis.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 223733
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 2 Vol. 121; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
CHEMICAL BONDS
CHEMICAL PREPARATION
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
HAFNIUM PHOSPHIDES
MATHEMATICAL MODELS
MOLYBDENUM PHOSPHIDES
X-RAY DIFFRACTION