TiHfCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form HfC3N3 octahedra that share corners with six equivalent Ti(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Ti(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TiC3N3 octahedra that share corners with six equivalent Hf(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. C(1) is bonded to three equivalent Hf(1) and three equivalent Ti(1) atoms to form CHf3Ti3 octahedra that share corners with six equivalent N(1)Hf3Ti3 octahedra, edges with six equivalent C(1)Hf3Ti3 octahedra, and edges with six equivalent N(1)Hf3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. N(1) is bonded to three equivalent Hf(1) and three equivalent Ti(1) atoms to form NHf3Ti3 octahedra that share corners with six equivalent C(1)Hf3Ti3 octahedra, edges with six equivalent C(1)Hf3Ti3 octahedra, and edges with six equivalent N(1)Hf3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
TiHfCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form HfC3N3 octahedra that share corners with six equivalent Ti(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. All Hf(1)-C(1) bond lengths are 2.26 Å. All Hf(1)-N(1) bond lengths are 2.26 Å. Ti(1) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form TiC3N3 octahedra that share corners with six equivalent Hf(1)C3N3 octahedra, edges with six equivalent Hf(1)C3N3 octahedra, and edges with six equivalent Ti(1)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. All Ti(1)-C(1) bond lengths are 2.18 Å. All Ti(1)-N(1) bond lengths are 2.22 Å. C(1) is bonded to three equivalent Hf(1) and three equivalent Ti(1) atoms to form CHf3Ti3 octahedra that share corners with six equivalent N(1)Hf3Ti3 octahedra, edges with six equivalent C(1)Hf3Ti3 octahedra, and edges with six equivalent N(1)Hf3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. N(1) is bonded to three equivalent Hf(1) and three equivalent Ti(1) atoms to form NHf3Ti3 octahedra that share corners with six equivalent C(1)Hf3Ti3 octahedra, edges with six equivalent C(1)Hf3Ti3 octahedra, and edges with six equivalent N(1)Hf3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.