HfTiN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Hf(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form HfN6 octahedra that share corners with six equivalent Hf(1)N6 octahedra, edges with four equivalent Hf(1)N6 octahedra, and edges with eight equivalent Ti(1)N6 octahedra. The corner-sharing octahedra are not tilted. 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 Hf(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 Hf(1) and four equivalent Ti(1) atoms to form NHf2Ti4 octahedra that share corners with six equivalent N(1)Hf2Ti4 octahedra, edges with four equivalent N(1)Hf2Ti4 octahedra, and edges with eight equivalent N(2)Hf4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Hf(1) and two equivalent Ti(1) atoms to form NHf4Ti2 octahedra that share corners with six equivalent N(2)Hf4Ti2 octahedra, edges with four equivalent N(2)Hf4Ti2 octahedra, and edges with eight equivalent N(1)Hf2Ti4 octahedra. The corner-sharing octahedra are not tilted.
HfTiN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Hf(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form HfN6 octahedra that share corners with six equivalent Hf(1)N6 octahedra, edges with four equivalent Hf(1)N6 octahedra, and edges with eight equivalent Ti(1)N6 octahedra. The corner-sharing octahedra are not tilted. Both Hf(1)-N(1) bond lengths are 2.21 Å. All Hf(1)-N(2) bond lengths are 2.21 Å. 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 Hf(1)N6 octahedra. The corner-sharing octahedra are not tilted. Both Ti(1)-N(2) bond lengths are 2.21 Å. All Ti(1)-N(1) bond lengths are 2.21 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Hf(1) and four equivalent Ti(1) atoms to form NHf2Ti4 octahedra that share corners with six equivalent N(1)Hf2Ti4 octahedra, edges with four equivalent N(1)Hf2Ti4 octahedra, and edges with eight equivalent N(2)Hf4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Hf(1) and two equivalent Ti(1) atoms to form NHf4Ti2 octahedra that share corners with six equivalent N(2)Hf4Ti2 octahedra, edges with four equivalent N(2)Hf4Ti2 octahedra, and edges with eight equivalent N(1)Hf2Ti4 octahedra. The corner-sharing octahedra are not tilted.