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K3Ir2O6 and K16.3Ir8O30, Low-Dimensional Iridates with Infinite IrO6 Chains.

Shu GuoRuidan ZhongWei WangJing TaoDanrui NiRobert J Cava
Published in: Journal of the American Chemical Society (2020)
A previously unreported 1D iridate, K3Ir2O6, has been grown by a flux method in O2-rich environment, and its crystal structure was determined via single crystal structural analysis. It exhibits straight chains of face-sharing [IrO6] octahedra, which are arranged along the crystallographic c axis, separated by nonmagnetic K ions. No magnetic transitions are observed during measured range, and the material is electrically insulating. Potentially interesting electronic behavior for K3Ir2O6 is supported by electronic structure calculations. A structurally related material, K16.3Ir8O30, which displays similar fundamental geometric units but in a different spatial arrangement-zigzag chains-based on edge and face sharing [IrO6] octahedra, is also reported. Both materials are of interest for probing the properties of a 1D system with strong spin-orbit coupling.
Keyphrases
  • crystal structure
  • density functional theory
  • molecular dynamics simulations
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