Thermochemistry and crystal structures of lithium, sodium and potassium alanates as determined by ab initio simulations

Abstract Crystal structures and reaction energies of lithium, sodium and potassium alanates are studied. By using a simulated annealing procedure we are able to pin down until recently unknown crystal structures for Li 3 AlH 6 and KAlH 4 . The calculated enthalpy changes for the decomposition of the alanates agree well with that of the experiments.