A Fresh Look at a Well-Known Solid: Structure, Vibrational Spectra, and Formation Energy of NaNH₂

Sodium amide (NaNH2) in its α form is a common compound that has recently seen renewed interest, mainly for potential use as solid-state hydrogen storage material. In this work, we present synergic theoretical and experimental characterization of the compound, including novel measured simulated vibrational spectra (IR Raman) X-ray diffraction patterns. We put forward hypothesis low-temperature symmetry breaking structure to space group C2/c, while Fddd commonly reported literature experimentally found down 80 K. Additionally, report estimate heat formation sodium from ammonia be equal −12.2 kcal/mol at ambient conditions.