Transition metal nitrides, especially tantalum nitrides, are pivotal for applications in extreme environments demanding excellent mechanical properties and thermodynamic stability. Among them, âTaN, a highâpressure polymorph of tantalum nitride with its exceptional bulk modulus (362 GPa) and hardness (31.7 GPa) promises to have many technological uses. Another nitride, , has gained importance as a photocatalyst for water splitting using visible light. The TaâN phase diagram indicates that the thermal decomposition of pure leads to the formation of âTaN. However, usually has some amount of oxygen as an impurity mainly due to its synthesis route. We found that the âTaN phase, which is usually observed at high pressures, is formed during the thermal decomposition of oxygen containing . The presence of âTaN is verified using several experimental techniques such as Xâray diffraction, Raman spectra, highâangle annular dark field scanning transmission electron microscopy (STEMâHAADF), and electron energy loss spectroscopy (EELS). Elemental distribution analyzed through energy dispersion Xâray spectroscopy (XEDS) in STEM reveals about 7 at.% of oxygen in âTaN. Firstâprinciple calculations are performed to examine the thermodynamic stability of oxygen substituted âTaN and pure âTaN via formation enthalpies, elastic constants, and phonon dispersion calculations. The computational studies confirm that oxygen in âTaN enhances its thermodynamic stability. The calculated electron localization functions establish the bonding characteristics between Ta, N, and O, confirming the same.