Ti3N crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent N(1) atoms to form distorted TiTi8N4 cuboctahedra that share corners with twelve equivalent Ti(1)Ti8N4 cuboctahedra, edges with eight equivalent Ti(1)Ti8N4 cuboctahedra, edges with eight equivalent N(1)Ti12 cuboctahedra, faces with four equivalent N(1)Ti12 cuboctahedra, and faces with ten equivalent Ti(1)Ti8N4 cuboctahedra. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to eight equivalent Ti(1) and four equivalent N(1) atoms. N(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form NTi12 cuboctahedra that share corners with four equivalent N(1)Ti12 cuboctahedra, edges with eight equivalent N(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8N4 cuboctahedra, faces with four equivalent N(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ti8N4 cuboctahedra.
Ti3N crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent N(1) atoms to form distorted TiTi8N4 cuboctahedra that share corners with twelve equivalent Ti(1)Ti8N4 cuboctahedra, edges with eight equivalent Ti(1)Ti8N4 cuboctahedra, edges with eight equivalent N(1)Ti12 cuboctahedra, faces with four equivalent N(1)Ti12 cuboctahedra, and faces with ten equivalent Ti(1)Ti8N4 cuboctahedra. All Ti(1)-Ti(1) bond lengths are 2.47 Å. All Ti(1)-Ti(2) bond lengths are 2.78 Å. All Ti(1)-N(1) bond lengths are 2.78 Å. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to eight equivalent Ti(1) and four equivalent N(1) atoms. All Ti(2)-N(1) bond lengths are 2.47 Å. N(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form NTi12 cuboctahedra that share corners with four equivalent N(1)Ti12 cuboctahedra, edges with eight equivalent N(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8N4 cuboctahedra, faces with four equivalent N(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ti8N4 cuboctahedra.