Structural transitions of ternary imide Li{sub 2}Mg(NH){sub 2} for hydrogen storage

Phase transitions and energetic properties of Li{sub 2}Mg(NH){sub 2} with different crystal structures are investigated by experiments and first-principles calculations. The Li{sub 2}Mg(NH){sub 2} with the primitive cubic and orthorhombic structure is obtained by dynamically dehydrogenating a Mg(NH{sub 2}){sub 2}-2LiH mixture up to 280 °C under an initial vacuum and 9.0 bars H{sub 2}, respectively. It is found that the obtained orthorhombic Li{sub 2}Mg(NH){sub 2} is converted to a primitive cubic structure as the dehydrogenation temperature is further increased to 400 °C or performed by a 36 h of high-energetic ball milling. Moreover, the primitive cubic phase can be converted to an orthorhombic phase after heating at 280 °C under 9.0 bars H{sub 2} for 1 h. Thermodynamic calculations show that the orthorhombic phase is the ground state structure of Li{sub 2}Mg(NH){sub 2}. The mechanism for phase transitions of Li{sub 2}Mg(NH){sub 2} is also discussed from the angle of energy.