LiBC₃: a new borocarbide based on graphene and heterographene networks

Abstract

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 LiBC [lithium boron tricarbide; own structure type, space group P-6m2, a = 2.5408 (3) Å and c = 7.5989 (9) Å] has been revealed and belongs to the graphite-like structure family. The crystal structure of LiBC 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.

Thermodynamic stability of Li–B–C compounds from first principles

“…However, the following synthesis and detailed characterization of the targeted delithiated Li x BC material revealed no signs of superconductivity. 5–8 The search for new Li–B–C materials has continued in recent years and resulted in reports of new Li 2 B 2 C, 9 BC 3 , 10 and LiBC 3 11 phases with unique crystal structures.…”

Electronic Structure Study of the LiBC3 Borocarbide Graphene Material

“…LiBC3 alloy material has conspiring potential of use in current technology due to its content as lithium, boron, and carbon, which are the key elements of the high technological products. Actually, elemental content of the alloy has been in interest in both lithium-ion batteries, superconducting, and the possibility to use in the medical application of the materials [1]. However, as expected in the early times of the first studies for the superconducting  Corresponding author.…”

“…E-mail address: ozkendir@gmail.com (O.M. Ozkendir) 1 Department of Energy Systems Engineering, Faculty of Technology, Tarsus University, Tarsus, Turkey properties of the LiBC3 alloy was disappointed in the recent studies that reported no superconducting properties were determined [2]. The inspiring side of this alloy for the Li-ion batteries is the richness of the lithium-ion in the molecule (%23.3), where the amount is %8.7 by weight in LiC6 materials.…”

“…The material was first studied by Way in 1994 via the material with the general formula of Lix(BzC1-z), for the varying z values between 0.00 and 0.17 [3]. Although the first produced Li-B-C material was determined in hexagonal geometry with the P63/mmc space group, where the lattice parameters were reported as a=2.7523 Å and c=7.058 Å, new crystal structures were also determined apart from the first prepared sample [1]. The crystal structure of the LiBC3 alloy material was reported as hexagonal geometry with P-6m2 space group and the lattice parameters as; a=2.5408 Å and c=7.5989 Å [1].…”

“…Although the first produced Li-B-C material was determined in hexagonal geometry with the P63/mmc space group, where the lattice parameters were reported as a=2.7523 Å and c=7.058 Å, new crystal structures were also determined apart from the first prepared sample [1]. The crystal structure of the LiBC3 alloy material was reported as hexagonal geometry with P-6m2 space group and the lattice parameters as; a=2.5408 Å and c=7.5989 Å [1]. The 2D views of the LiBC3 alloy crystal structure are given in Fig.…”