Structural, electronic, and hydriding properties of Li2MgSi

An investigation of Li2MgSi, with particular emphasis on its potential as a hydrogen storage material, is reported. A cubic P (4) over bar 3m crystal structure, differing from previous determinations, is established. We find that the material reversibly sorbs similar to 2.8 mass% hydrogen at T similar to 300 degrees C according to the reaction Li2MgSi + H-2 <-> 1/2Mg(2)Si + 2LiH + 1/2Si. Electronic structure calculations indicate that Li2MgSi is a semiconductor with a small, indirect gap of similar to 0.2 eV. (C) 2010 Elsevier B.V. All rights reserved.