Metal-Metal vs Tellurium-Tellurium Bonding in WTe2 and Its Ternary Variants TaIrTe4 and NbIrTe4

Arthur Mar, Stéphane Jobic*, James A Ibers

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

144 Scopus citations


The new ternary transition-metal tellurides TaIrTe4 and NbIrTe4 are ordered variants of the WTe2 structure, which in turn is based on a distortion of the CdI2-type layered structure. The layers in WTe2 consist of buckled sheets of Te atoms, with the metal atoms residing in distorted octahedral sites. Through single-crystal X-ray diffraction methods, the structure of TaIrTe4 has been determined and that of WTe2 has been redetermined. The compounds TaIrTe4 and WTe2 belong to the space group C72v-Pmn21 of the orthorhombic system with four formula units in cells of dimensions a = 3.770 (1), b = 12.421 (6), and c = 13.184 (6) Å and a = 3.477 (2), b = 6.249 (4), and c = 14.018 (9) Å, respectively, at 113 K. While metal-metal bonding is a structural feature common to all three compounds, Te-Te bonding is observed only in the ternary compounds. The trends of increasing metal-metal and decreasing Te-Te distances on progressing from WTe2 to TaIrTe4 and NbIrTe4 have been rationalized by electronic band (extended Hückel) calculations. These trends are related to the creation of Te-Te bonds, ensuring the stability of the WTe2 structure type even when addition of more d electrons leads to a weakening of metal-metal bonds. This concept is generalized to an entire series of compounds MM′Te4 (M = Nb, Ta; M′ = Ru, Os, Rh, Ir).

Original languageEnglish (US)
Pages (from-to)8963-8971
Number of pages9
JournalJournal of the American Chemical Society
Issue number23
StatePublished - Nov 1 1992

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry


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