HfZnN2 crystallizes in the trigonal P3m1 space group. Hf(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form HfN6 octahedra that share corners with six equivalent Zn(1)N4 tetrahedra, edges with six equivalent Hf(1)N6 octahedra, and edges with three equivalent Zn(1)N4 tetrahedra. Zn(1) is bonded to one N(1) and three equivalent N(2) atoms to form distorted ZnN4 tetrahedra that share corners with six equivalent Hf(1)N6 octahedra, corners with six equivalent Zn(1)N4 tetrahedra, and edges with three equivalent Hf(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 7-63°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Hf(1) and one Zn(1) atom to form NHf3Zn tetrahedra that share corners with six equivalent N(2)Hf3Zn3 octahedra, corners with six equivalent N(1)Hf3Zn tetrahedra, and edges with three equivalent N(2)Hf3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the second N site, N(2) is bonded to three equivalent Hf(1) and three equivalent Zn(1) atoms to form NHf3Zn3 octahedra that share corners with six equivalent N(1)Hf3Zn tetrahedra, edges with six equivalent N(2)Hf3Zn3 octahedra, and edges with three equivalent N(1)Hf3Zn tetrahedra.
HfZnN2 crystallizes in the trigonal P3m1 space group. Hf(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form HfN6 octahedra that share corners with six equivalent Zn(1)N4 tetrahedra, edges with six equivalent Hf(1)N6 octahedra, and edges with three equivalent Zn(1)N4 tetrahedra. All Hf(1)-N(1) bond lengths are 2.11 Å. All Hf(1)-N(2) bond lengths are 2.30 Å. Zn(1) is bonded to one N(1) and three equivalent N(2) atoms to form distorted ZnN4 tetrahedra that share corners with six equivalent Hf(1)N6 octahedra, corners with six equivalent Zn(1)N4 tetrahedra, and edges with three equivalent Hf(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 7-63°. The Zn(1)-N(1) bond length is 1.93 Å. All Zn(1)-N(2) bond lengths are 2.14 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Hf(1) and one Zn(1) atom to form NHf3Zn tetrahedra that share corners with six equivalent N(2)Hf3Zn3 octahedra, corners with six equivalent N(1)Hf3Zn tetrahedra, and edges with three equivalent N(2)Hf3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the second N site, N(2) is bonded to three equivalent Hf(1) and three equivalent Zn(1) atoms to form NHf3Zn3 octahedra that share corners with six equivalent N(1)Hf3Zn tetrahedra, edges with six equivalent N(2)Hf3Zn3 octahedra, and edges with three equivalent N(1)Hf3Zn tetrahedra.