New quaternary carbide Mg1.52Li0.24Al0.24C0.86 as a disorder derivative of the family of hexagonal close‐packed (hcp) structures and the effect of structure modification on the electrochemical behaviour of the electrode. Issue 3 (27th February 2018)

• Record Type: Journal Article
• Authors: Pavlyuk, Volodymyr; Kulawik, Damian; Ciesielski, Wojciech; Pavlyuk, Nazar; Dmytriv, Grygoriy
• Is Part Of: Acta crystallographica. Volume 74:Issue 3(2018)
• Page Start: 360
• Page End: 365
• Publication Date: 2018-02-27
• Subjects: intermetallic compound -- crystal structure -- hexagonal close packing -- electronic structure -- electrode materials -- carbide; Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S2053229618002851
• Languages: English
• ISSNs: 2053-2296

Abstract

Abstract : The crystal structure of the new hexgonal quaternary carbide Mg1.52 Li0.24 Al0.24 C0.86 has been determined by single‐crystal X‐ray diffraction and represents the stucture family based on hexagonal close‐packed structures. Abstract : Magnesium alloys are the basis for the creation of light and ultra‐light alloys. They have attracted attention as potential materials for the accumulation and storage of hydrogen, as well as electrode materials in metal‐hydride and magnesium‐ion batteries. The search for new metal hydrides has involved magnesium alloys with rare‐earth transition metals and doped by p ‐ or s ‐elements. The synthesis and characterization of a new quaternary carbide, namely dimagnesium lithium aluminium carbide, Mg1.52 Li0.24 Al0.24 C0.86, belonging to the family of hexagonal close‐packed (hcp) structures, are reported. The title compound crystallizes with hexagonal symmetry (space group P m 2), where two sites with m 2 symmetry and one site with 3 m . symmetry are occupied by an Mg/Li statistical mixture (in Wyckoff position 1 a ), an Mg/Al statistical mixture (in position 1 d ) and C atoms (2 i ). The cuboctahedral coordination is typical for Mg/Li and Mg/Al, and the C atom is enclosed in an octahedron. Electronic structure calculations were used for elucidation of the ability of lithium or aluminium to substitute magnesium, and evaluation of the nature of the bonding between atoms. The presence of carbon in the carbide phase improves the corrosion resistance of the Mg1.52 Li0.24 Al0.24 C0.86 alloy compared to the ternary Mg1.52 Li0.24 Al0.24 alloy and Mg.