LiBC3: a new borocarbide based on graphene and heterographene networks

Li–B–C alloys have attracted much inter­est because of their potential use in lithium-ion batteries and superconducting materials. The formation of the new compound LiBC3 [lithium boron tricarbide; own structure type, space group P\overline{6}m2, a = 2.5408 (3) A and c = 7.5989 (9) A] has been revealed and belongs to the graphite-like structure family. The crystal structure of LiBC3 presents hexa­gonal graphene carbon networks, lithium layers and heterographene B/C networks, alternating sequentially along the c axis. According to electronic structure calculations using the tight-binding linear muffin-tin orbital-atomic spheres approximations (TB–LMTO–ASA) method, strong covalent B—C and C—C inter­actions are established. The coordination polyhedra for the B and C atoms are trigonal prisms and for the Li atoms are hexa­gonal prisms.