DOE OSTI2020
Ti3N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent N atoms to form distorted TiTi8N4 cuboctahedra that share corners with twelve equivalent TiTi8N4 cuboctahedra, edges with eight equivalent TiTi8N4 cuboctahedra, edges with eight equivalent NTi12 cuboctahedra, faces with four equivalent NTi12 cuboctahedra, and faces with ten equivalent TiTi8N4 cuboctahedra. There are four shorter (2.47 Å) and four longer (2.78 Å) Ti–Ti bond lengths. All Ti–N bond lengths are 2.78 Å. In the second Ti site, Ti is bonded in a square co-planar geometry to eight equivalent Ti and four equivalent N atoms. All Ti–N bond lengths are 2.47 Å. N is bonded to twelve Ti atoms to form NTi12 cuboctahedra that share corners with four equivalent NTi12 cuboctahedra, edges with eight equivalent NTi12 cuboctahedra, edges with sixteen equivalent TiTi8N4 cuboctahedra, faces with four equivalent NTi12 cuboctahedra, and faces with eight equivalent TiTi8N4 cuboctahedra.