A Lanthanum-Filled Carbon-Boron Clathrate.

Area of Science:

• Materials Science
• Solid-State Chemistry
• Crystallography

Background:

• Recent discovery of SrB3C3 highlights potential for new clathrate structures.
• Clathrates are cage compounds with diverse applications.

Purpose of the Study:

• To synthesize and characterize a novel carbon-boron clathrate containing lanthanum.
• To investigate the structural, mechanical, and electronic properties of the new material.

Main Methods:

• Single-crystal X-ray diffraction for structural determination.
• Computational modeling for property prediction.
• Synthesis of lanthanum boron carbide clathrate.

Main Results:

• A new carbon-boron clathrate, 2La@B6C6 (LaB3C3), was synthesized and structurally characterized.
• The material crystallizes in the cubic bipartite sodalite (Type-VII) structure with La atoms in truncated octahedral cages.
• LaB3C3 exhibits a hard, incompressible framework due to covalent B-C bonding, high pressure stability, and semiconducting properties with a predicted indirect band gap of ~1.3 eV.

Conclusions:

• The discovery of LaB3C3 expands the family of boron-stabilized, carbon-based clathrates.
• The Type-VII clathrate structure is versatile for incorporating various guest atoms, enabling tunable physical properties.
• This research opens avenues for developing novel materials with tailored electronic and mechanical characteristics.