Electronic structure and energetics of the quaternary hydride Li4BN3H10

Li 4 B N 3 H 10 has been synthesized recently from LiNH2∕LiBH4 mixtures and its crystal structure determined. We have calculated the electronic structure of this complex hydride and investigated its thermodynamic stability and decomposition energetics. We find that its enthalpy of formation is −708kJ∕mole with respect to the elemental constituents and −8kJ∕mole relative to a 3:1 molar LiNH2∕LiBH4 mixture, in qualitative agreement with experiment. Reaction enthalpies computed for several decomposition pathways suggest Li4BN3H10→Li3BN2+12Li2NH+12NH3+4H2 as the likely dehydriding route.