[Pd3Sn8Bi6]4-: a 14-vertex Sn/Bi cluster embedding a Pd3 triangle

Area of Science:

• Inorganic Chemistry
• Materials Science
• Solid-State Chemistry

Background:

• Endohedral cluster compounds encapsulate atoms or clusters within a cage structure.
• Tin-bismuth cages offer unique structural and electronic properties.
• Palladium clusters are of interest for catalysis and materials applications.

Purpose of the Study:

• To synthesize and characterize a novel endohedral cluster incorporating a palladium triangle within a tin-bismuth cage.
• To investigate the structural and electronic interactions between the encapsulated palladium cluster and the surrounding cage.

Main Methods:

• Single crystal X-ray diffraction for structural determination.
• Electrospray ionization mass spectrometry (ESI-MS) for mass analysis.
• Elemental analysis and magnetic measurements for compositional and electronic characterization.
• Quantum chemical calculations to probe electronic structure and bonding.

Main Results:

• The synthesis of the K([2.2.2]crypt)(+) salt of the [Pd(3)Sn(8)Bi(6)](4-) anion was achieved.
• The crystal structure revealed a complete Pd(3) triangular cluster encapsulated within a 14-vertex Sn/Bi cage.
• Quantum chemical investigations indicated weak interactions between the Pd(3) triangle and the Sn/Bi cage.

Conclusions:

• A novel endohedral palladium-tin-bismuth cluster compound has been successfully synthesized and characterized.
• The encapsulated Pd(3) cluster exhibits weak electronic coupling with the surrounding Sn/Bi cage.
• This work expands the scope of endohedral cluster chemistry and provides insights into structure-property relationships in complex inorganic materials.