Synthesis, Structure Determination and Electronic Structure of Magnesium Nitride Chloride, Mg2NCl

Magnesium nitride chloride, Mg2NCl, was synthesized from a solid-solid reaction between magnesium nitride and magnesium chloride, and its crystal structure was determined by powder X-ray diffraction. Mg2NCl crystallizes in the hexagonal space group Rm with a = 3.2994(2) and c = 17.857(1) A and belongs to the anti-α-NaFeO2 type. The compound consists of two-dimensional [NMg2]+ slabs, in which N3– is octahedrally coordinated by six magnesium atoms, and the Cl– anions occupy the octahedral voids between these [NMg2]+ layers. The chemical bonding was analyzed by the COHP technique, and the direct bandgap of Mg2NCl is theoretically predicted as 3.6 eV based on the HSE06 functional.