HfFeN2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to six equivalent N(1) atoms to form distorted HfN6 pentagonal pyramids that share corners with six equivalent Fe(1)N6 octahedra, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Hf(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 8°. Fe(1) is bonded to six equivalent N(1) atoms to form FeN6 octahedra that share corners with six equivalent Hf(1)N6 pentagonal pyramids, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Hf(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Hf(1) and three equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing NHf3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°.
HfFeN2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to six equivalent N(1) atoms to form distorted HfN6 pentagonal pyramids that share corners with six equivalent Fe(1)N6 octahedra, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Hf(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 8°. All Hf(1)-N(1) bond lengths are 2.23 Å. Fe(1) is bonded to six equivalent N(1) atoms to form FeN6 octahedra that share corners with six equivalent Hf(1)N6 pentagonal pyramids, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Hf(1)N6 pentagonal pyramids. All Fe(1)-N(1) bond lengths are 2.05 Å. N(1) is bonded to three equivalent Hf(1) and three equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing NHf3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°.