Structural and enhanced hydrogen storage properties of the Li12Mg3Si3Al phase. Issue 5 (22nd April 2021)

• Record Type: Journal Article
• Authors: Pavlyuk, Volodymyr; Ciesielski, Wojciech; Kulawik, Damian; Pavlyuk, Nazar; Dmytriv, Grygoriy
• Is Part Of: Acta crystallographica. Volume 77:Issue 5(2021)
• Page Start: 227
• Page End: 234
• Publication Date: 2021-04-22
• Subjects: hydrogenation -- hydrogen storage material -- lithium and magnesium alloy -- intermetallic -- crystal structure -- quaternary alloy; Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S2053229621004113
• Languages: English
• ISSNs: 2053-2296

Abstract

Abstract : The multicomponent alumosilicide Li12 Mg3 Si3 Al belongs to the structural family based on the Cu15 Si4 type. The reversible hydrogen storage capacity is excellent and the gravimetric storage capacity of this new material is higher compared to Li12 Mg3 Si4 . The enthalpy of hydrogen desorption is lower compared to known lithium‐based hydrides. Abstract : The multicomponent alumosilicide Li12 Mg3 Si3 Al (cubic, space group I 3 d, cI 76) belongs to the structural family based on the Cu15 Si4 type. The Li atoms are ordered and occupy the site with symmetry 1 and the Mg atoms occupy the site with .. symmetry. The Si/Al statistical mixture occupies the site with .3. symmetry. The coordination polyhedra around the Li atoms are 13‐vertex distorted pseudo‐Frank–Kasper polyhedra. The environments of the Mg and Si/Al atoms are icosahedral. The hydrogen storage characteristics of Li12 Mg3 Si3 Al were investigated. The reversible hydrogen storage capacity of the title compound is excellent and the gravimetric storage capacity of this new material, corresponding to 9.1 wt% H2, is higher compared to Li12 Mg3 Si4 (8.8 wt%). The enthalpy of hydrogen desorption is 86 kJ mol −1 and is lower compared to known lithium‐based hydrides.