TiNbN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form TiN6 octahedra that share corners with six equivalent Ti(1)N6 octahedra, edges with four equivalent Ti(1)N6 octahedra, and edges with eight equivalent Nb(1)N6 octahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form NbN6 octahedra that share corners with six equivalent Nb(1)N6 octahedra, edges with four equivalent Nb(1)N6 octahedra, and edges with eight equivalent Ti(1)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ti(1) and four equivalent Nb(1) atoms to form NTi2Nb4 octahedra that share corners with six equivalent N(1)Ti2Nb4 octahedra, edges with four equivalent N(1)Ti2Nb4 octahedra, and edges with eight equivalent N(2)Ti4Nb2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Ti(1) and two equivalent Nb(1) atoms to form NTi4Nb2 octahedra that share corners with six equivalent N(2)Ti4Nb2 octahedra, edges with four equivalent N(2)Ti4Nb2 octahedra, and edges with eight equivalent N(1)Ti2Nb4 octahedra. The corner-sharing octahedra are not tilted.
TiNbN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form TiN6 octahedra that share corners with six equivalent Ti(1)N6 octahedra, edges with four equivalent Ti(1)N6 octahedra, and edges with eight equivalent Nb(1)N6 octahedra. The corner-sharing octahedra are not tilted. Both Ti(1)-N(1) bond lengths are 2.18 Å. All Ti(1)-N(2) bond lengths are 2.19 Å. Nb(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form NbN6 octahedra that share corners with six equivalent Nb(1)N6 octahedra, edges with four equivalent Nb(1)N6 octahedra, and edges with eight equivalent Ti(1)N6 octahedra. The corner-sharing octahedra are not tilted. Both Nb(1)-N(2) bond lengths are 2.18 Å. All Nb(1)-N(1) bond lengths are 2.19 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ti(1) and four equivalent Nb(1) atoms to form NTi2Nb4 octahedra that share corners with six equivalent N(1)Ti2Nb4 octahedra, edges with four equivalent N(1)Ti2Nb4 octahedra, and edges with eight equivalent N(2)Ti4Nb2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Ti(1) and two equivalent Nb(1) atoms to form NTi4Nb2 octahedra that share corners with six equivalent N(2)Ti4Nb2 octahedra, edges with four equivalent N(2)Ti4Nb2 octahedra, and edges with eight equivalent N(1)Ti2Nb4 octahedra. The corner-sharing octahedra are not tilted.