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Structural and enhanced hydrogen storage properties of the Li 12 Mg 3 Si 3 Al phase
Author(s) -
Pavlyuk Volodymyr,
Ciesielski Wojciech,
Kulawik Damian,
Pavlyuk Nazar,
Dmytriv Grygoriy
Publication year - 2021
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/s2053229621004113
Subject(s) - hydrogen storage , icosahedral symmetry , crystallography , hydrogen , enthalpy , lithium (medication) , crystal structure , polyhedron , chemistry , materials science , thermodynamics , physics , medicine , geometry , mathematics , organic chemistry , endocrinology
The multicomponent alumosilicide Li 12 Mg 3 Si 3 Al (cubic, space group I 3 d , cI 76) belongs to the structural family based on the Cu 15 Si 4 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 Li 12 Mg 3 Si 3 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% H 2 , is higher compared to Li 12 Mg 3 Si 4 (8.8 wt%). The enthalpy of hydrogen desorption is 86 kJ mol −1 and is lower compared to known lithium‐based hydrides.