TY - JOUR
T1 - Structural Diversity in Oxoiridates with 1D IrnO3(n+1) Chain Fragments and Flat Bands
AU - Guo, Shu
AU - Mitchell Warden, Hillary E.
AU - Cava, R. J.
N1 - Funding Information:
All work reported here was supported by the Institute for Quantum Matter, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under award no. DE-SC0019331. We thank Rutong Si and Ke Deng for the discussion of flat bands.
Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.
PY - 2022/7/4
Y1 - 2022/7/4
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.inorgchem.2c00957
DO - 10.1021/acs.inorgchem.2c00957
M3 - Article
C2 - 35709355
AN - SCOPUS:85133967915
SN - 0020-1669
VL - 61
SP - 10043
EP - 10050
JO - Inorganic Chemistry
JF - Inorganic Chemistry
IS - 26
ER -