Mo2N is Anatase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo is bonded in a T-shaped geometry to three equivalent N atoms. There are one shorter (2.10 Å) and two longer (2.13 Å) Mo–N bond lengths. N is bonded to six equivalent Mo atoms to form a mixture of edge and corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 4°.