Bi[IrBi6I12], Ag3[IrBi6I12], and BixCu3–3x[IrBi6I12]: Rock-Salt Superstructures Based on Heavy-Atom Clusters

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Abstract

The bismuth-rich subiodides Bi[IrBi6I12], Ag3[IrBi6I12], and BixCu3–3x[IrBi6I12] were synthesized by high-temperature reactions in sealed silica ampules and characterized by powder and single-crystal X-ray diffraction, differential scanning calorimetry, energy-dispersive X-ray spectroscopy, and density functional theory (DFT) calculations. All three compounds contain cuboctahedral [IrBi6I12]3− cluster anions composed of an iridium-centered bismuth octahedron with iodide-bridged edges, but differ markedly in the occupation of the octahedral voids of the underlying rock-salt-related packing. In Bi[IrBi6I12], the clusters are linked by Bi3+ cations into infinite chains. Ag3[IrBi6I12] adopts a rock-salt-related superstructure with a high degree of occupation of octahedral voids by Ag+ and thus represents the most densely interconnected member of this cluster family known so far. At room temperature, the silver substructure is strongly disordered and gives rise to an ionic conductivity of 1.05 × 10−4 S cm−1, whereas at 100 K a commensurately modulated fivefold superstructure reveals long-range silver ordering. Attempts to prepare the corresponding copper compound “Cu3[IrBi6I12]” were unsuccessful; instead, a phase with a homogeneity range, BixCu3–3x[IrBi6I12] with x ≥ 0.5, was obtained, in which Bi3+ is replaced by Cu+ distributed over trigonal-planar and tetrahedral sites in and around the corresponding octahedral voids. Electron-counting considerations and DFT-based bonding analyses consistently support an electron-precise 18-electron configuration for iridium in [IrBi6I12]3−. DFT calculations identify Bi[IrBi6I12] and Ag3[IrBi6I12] as narrow-gap semiconductors.

Details

Original languageEnglish
Article numbere70197
JournalZeitschrift fur Anorganische und Allgemeine Chemie
Publication statusE-pub ahead of print - 23 Aug 2026
Peer-reviewedYes

External IDs

ORCID /0000-0001-7523-9313/work/225492012
ORCID /0000-0002-2391-6025/work/225494203

Keywords

ASJC Scopus subject areas

Keywords

  • bismuth, cluster compounds, metal-rich compounds, modulated structure, superstructure