Stabilization of Octahedral Thorium Clusters by Interstitial Hydrogen

Area of Science:

• Solid-state chemistry
• Inorganic chemistry
• Materials science

Background:

• Cluster compounds offer unique electronic and structural properties.
• Thorium-based clusters are of interest for their potential applications.

Purpose of the Study:

• To synthesize and characterize novel thorium cluster compounds Th₆ H_x Br₁₅ (x = 5 and 7).
• To elucidate the structural and bonding characteristics of these compounds.

Main Methods:

• Reversible hydrogenation/dehydrogenation for synthesis.
• X-ray and neutron diffraction for structural determination.
• Molecular orbital (MO) and band structure calculations for bonding analysis.

Main Results:

• Successful synthesis of Th₆ H₅ Br₁₅ and Th₆ H₇ Br₁₅.
• Both compounds exhibit a body-centered cubic structure with octahedral thorium clusters.
• Hydrogen atoms occupy disordered positions within the cluster framework.
• Analysis confirmed the hydridic nature of the chemical bonding.

Conclusions:

• The study successfully synthesized and characterized new thorium hydride cluster compounds.
• Structural and computational analyses provide insights into their bonding and electronic properties.
• These findings contribute to the understanding of cluster chemistry and bonding in solid-state materials.