UTa2O(S2)3Cl6: A ribbon structure containing a heterobimetallic 5d-5f M3 cluster

Daniel M. Wells, George H. Chan, Donald E. Ellis, James A. Ibers*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


A new solid-state compound containing a heterobimetallic cluster of U and Ta, UTa2O(S2)3Cl6, has been synthesized and its structure has been characterized by single-crystal X-ray diffraction methods. UTa2O(S2)3Cl6 was synthesized from UCl4 and Ta1.2S2 at 883 K. The O is believed to have originated in the Ta1.2S2 reactant. The compound crystallizes in the space group P1- of the triclinic system. The structure comprises a UTa2 unit bridged by μ2-S2 and μ3-O groups. Each Ta atom bonds to two μ2-S2, the μ3-O, and two terminal Cl atoms. Each U atom bonds to two μ2-S2, the μ3-O, and four Cl atoms. The Cl atoms bridge in pairs to neighboring U atoms to form a ribbon structure. The bond distances are normal and are consistent with formal oxidation states of +IV/+V/-II/-I/-I for U/Ta/O/S/Cl, respectively. The optical absorbance spectrum displays characteristic transition peaks near the absorption edge. Density functional theory was used to assign these peaks to transitions between S1- valence-band states and empty U 5f-6d hybrid bands. Density-of-states analysis shows overlap between Ta 5d and U bands, consistent with metal-metal interactions.

Original languageEnglish (US)
Pages (from-to)285-290
Number of pages6
JournalJournal of Solid State Chemistry
Issue number2
StatePublished - Feb 2010


  • Optical absorption
  • Ribbon structure
  • Synthesis
  • Theory
  • Trimetallic cluster

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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