Synthesis,Characterization, Structural and Theoretical Analysis of a New Rare‐Earth Boride Carbide: Lu3BC3

Lu₃BC₃ is prepared by arc‐melting of the elements. The silver colored compound crystallizes in the space group Cmcm (Z = 4, a = 4.9788(3) Å, b = 5.0109(3) Å, c = 15.669(1) Å). The crystal structure contains discrete carbon atoms and CBC units in octahedra and bicapped cubes of metal atoms, respectively. The structural analysis is consistent with the group oxidation states (Lu³⁺)₃(C^4–)(CBC^5–). Extended Hückel and LAPW calculations have been performed. Although a semiconducting behavior could be anticipated, the valence band and the conduction band are touching according to LAPW calculations in agreement with the observed metallic conductivity of the compound.