Structural Diversity in Oxoiridates with 1D IrnO3(n+1) Chain Fragments and Flat Bands

Shu Guo, Hillary E. Mitchell Warden, R. J. Cava

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


A previously unreported series of hexagonal-perovskite-based Rb-oxoiridates, Rb5Ir2O9, Rb7Ir3O12, and Rb12Ir7O24, have been synthesized and structurally analyzed via N2-protected single-crystal X-ray diffraction (SC-XRD). These materials exhibit different 1D IrnO3(n+1)chain fragments along their c axes. IrO6octahedra and RbOx(x = 6, 8, and 10) polyhedra are their basic building blocks. The IrO6octahedra are linked via face-sharing, forming Ir2O9dimers, Ir3O12trimers, and Ir7O24heptamers. The nonmagnetic RbOx(x = 6, 8, and 10) polyhedra serve as both bridging units and spacers. Temperature-dependent SC-XRD shows all three to display positive thermal expansion and rules out structural transitions from their triangular symmetries down to 100 K. Density functional theory results suggest semiconducting-like behavior for the title compounds. The flatness of the electronic bands and our structural analysis are of potential interest for understanding and designing 1D quantum materials.

Original languageEnglish (US)
Pages (from-to)10043-10050
Number of pages8
JournalInorganic Chemistry
Issue number26
StatePublished - Jul 4 2022

All Science Journal Classification (ASJC) codes

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry


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