TiTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to two equivalent N(2) and four equivalent N(1) 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 Ta(1)N6 octahedra. The corner-sharing octahedra are not tilted. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form TaN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra, edges with four equivalent Ta(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 four equivalent Ti(1) and two equivalent Ta(1) atoms to form NTa2Ti4 octahedra that share corners with six equivalent N(1)Ta2Ti4 octahedra, edges with four equivalent N(1)Ta2Ti4 octahedra, and edges with eight equivalent N(2)Ta4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Ti(1) and four equivalent Ta(1) atoms to form NTa4Ti2 octahedra that share corners with six equivalent N(2)Ta4Ti2 octahedra, edges with four equivalent N(2)Ta4Ti2 octahedra, and edges with eight equivalent N(1)Ta2Ti4 octahedra. The corner-sharing octahedra are not tilted.
TiTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to two equivalent N(2) and four equivalent N(1) 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 Ta(1)N6 octahedra. The corner-sharing octahedra are not tilted. Both Ti(1)-N(2) bond lengths are 2.17 Å. All Ti(1)-N(1) bond lengths are 2.18 Å. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form TaN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra, edges with four equivalent Ta(1)N6 octahedra, and edges with eight equivalent Ti(1)N6 octahedra. The corner-sharing octahedra are not tilted. Both Ta(1)-N(1) bond lengths are 2.17 Å. All Ta(1)-N(2) bond lengths are 2.18 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Ti(1) and two equivalent Ta(1) atoms to form NTa2Ti4 octahedra that share corners with six equivalent N(1)Ta2Ti4 octahedra, edges with four equivalent N(1)Ta2Ti4 octahedra, and edges with eight equivalent N(2)Ta4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Ti(1) and four equivalent Ta(1) atoms to form NTa4Ti2 octahedra that share corners with six equivalent N(2)Ta4Ti2 octahedra, edges with four equivalent N(2)Ta4Ti2 octahedra, and edges with eight equivalent N(1)Ta2Ti4 octahedra. The corner-sharing octahedra are not tilted.