Electronic Structure of a New Ternary Chalcogenide: NbNiTe5

Jean François Halet*, Roald Hoffmann, Wolfgang Tremel, Eric W. Liimatta, James A. Ibers

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


An attempt at analyzing the electronic structure and bonding in the metallic and paramagnetic compound NbNiTe6 has been made, using extended Hückel tight-binding calculations. The metallic behavior of this compound originates primarily from Te 5p states. Rather anisotropic conductivity is expected. It is difficult to assign a definitive oxidation state to the elements in this compound, but we suggest that an oxidation formalism of (Nb3+)(Ni2+)(Te)5 5– may be appropriate. This accounts for the numerous Te–Te contacts and electronegativity considerations but not for the magnetic measurements. The bonding between tellurium and transition-metal atoms is highly covalent; the compound can be considered as an intermetallic phase. The title compound and its Ta and Pd derivatives are compared, as well as some layerlike rare-earth-metal tellurides.

Original languageEnglish (US)
Pages (from-to)451-459
Number of pages9
JournalChemistry of Materials
Issue number4
StatePublished - Jul 1 1989

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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