Synthesis, Structure Determination and Electronic Structure of Magnesium Nitride Chloride, Mg 2 NCl

Magnesium nitride chloride, Mg 2 NCl, was synthesized from a solid‐solid reaction between magnesium nitride and magnesium chloride, and its crystal structure was determined by powder X‐ray diffraction. Mg 2 NCl crystallizes in the hexagonal space group R $\bar{3}$ m with a = 3.2994(2) and c = 17.857(1) Å and belongs to the anti ‐α‐NaFeO 2 type. The compound consists of two‐dimensional [NMg 2 ] + slabs, in which N 3– is octahedrally coordinated by six magnesium atoms, and the Cl – anions occupy the octahedral voids between these [NMg 2 ] + layers. The chemical bonding was analyzed by the COHP technique, and the direct bandgap of Mg 2 NCl is theoretically predicted as 3.6 eV based on the HSE06 functional.