A Lanthanum-Filled Carbon-Boron Clathrate

We report a carbon-boron clathrate with composition 2 La@B₆ C₆ (LaB₃ C₃ ). Like recently reported SrB₃ C₃ ,^[1] single-crystal X-ray diffraction and computational modelling indicate that the isostructural La member crystallizes in the cubic bipartite sodalite structure (Type-VII clathrate) with La atoms encapsulated within truncated octahedral cages composed of alternating carbon and boron atoms. The covalent nature of the B-C bonding results in a hard, incompressible framework, and owing to the balanced electron count, La³⁺ [B₃ C₃ ]^3- exhibits markedly improved pressure stability and is a semiconductor with an indirect band gap predicted near 1.3 eV. A variety of different guest atoms may potentially be substituted within Type-VII clathrate cages, presenting opportunities for a large family of boron-stabilized, carbon-based clathrates with ranging physical properties.