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LiBC 3 : a new borocarbide based on graphene and heterographene networks
Author(s) -
Milashius Viktoria,
Pavlyuk Volodymyr,
Kluziak Karolina,
Dmytriv Grygoriy,
Ehrenberg Helmut
Publication year - 2017
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229617015182
Subject(s) - graphene , lithium (medication) , crystallography , graphite , boron , polyhedron , hexagonal crystal system , trigonal crystal system , tin , ion , carbon fibers , tight binding , superconductivity , crystal structure , materials science , chemistry , electronic structure , nanotechnology , condensed matter physics , physics , mathematics , combinatorics , composite number , medicine , organic chemistry , endocrinology , metallurgy , composite material
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 3 [lithium boron tricarbide; own structure type, space group P m 2, 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 3 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.
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