Single-Crystal X-Ray Diffraction Study of CuN₂ at 50 GPa

We report single-crystal X-ray diffraction data for the CuN2 phase at 50 GPa. CuN2 crystallizes in a hexagonal structure with lattice parameters: a = 2.692(1) Å, and c = 7.199(2) Å, belonging to the space group P63/mmc, consistent with previous powder diffraction studies. The N-N bond length is determined to be 1.19(1) Å, indicating a double bond between nitrogen atoms under these conditions. Using an empirical equation to estimate the formal charge, we calculate the copper oxidation state to be approximately +1.2. This study highlights the importance of single-crystal X-ray diffraction in precisely determining crystal structures and intermolecular distances under high-pressure conditions.