ZrZnN2 crystallizes in the trigonal P3m1 space group. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form ZrN6 octahedra that share corners with six equivalent Zn(1)N4 tetrahedra, edges with six equivalent Zr(1)N6 octahedra, and edges with three equivalent Zn(1)N4 tetrahedra. Zn(1) is bonded to one N(2) and three equivalent N(1) atoms to form ZnN4 tetrahedra that share corners with six equivalent Zr(1)N6 octahedra, corners with six equivalent Zn(1)N4 tetrahedra, and edges with three equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 8-63°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Zr(1) and three equivalent Zn(1) atoms to form NZr3Zn3 octahedra that share corners with six equivalent N(2)Zr3Zn tetrahedra, edges with six equivalent N(1)Zr3Zn3 octahedra, and edges with three equivalent N(2)Zr3Zn tetrahedra. In the second N site, N(2) is bonded to three equivalent Zr(1) and one Zn(1) atom to form NZr3Zn tetrahedra that share corners with six equivalent N(1)Zr3Zn3 octahedra, corners with six equivalent N(2)Zr3Zn tetrahedra, and edges with three equivalent N(1)Zr3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 9-62°.
ZrZnN2 crystallizes in the trigonal P3m1 space group. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form ZrN6 octahedra that share corners with six equivalent Zn(1)N4 tetrahedra, edges with six equivalent Zr(1)N6 octahedra, and edges with three equivalent Zn(1)N4 tetrahedra. All Zr(1)-N(1) bond lengths are 2.33 Å. All Zr(1)-N(2) bond lengths are 2.13 Å. Zn(1) is bonded to one N(2) and three equivalent N(1) atoms to form ZnN4 tetrahedra that share corners with six equivalent Zr(1)N6 octahedra, corners with six equivalent Zn(1)N4 tetrahedra, and edges with three equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 8-63°. The Zn(1)-N(2) bond length is 1.94 Å. All Zn(1)-N(1) bond lengths are 2.14 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Zr(1) and three equivalent Zn(1) atoms to form NZr3Zn3 octahedra that share corners with six equivalent N(2)Zr3Zn tetrahedra, edges with six equivalent N(1)Zr3Zn3 octahedra, and edges with three equivalent N(2)Zr3Zn tetrahedra. In the second N site, N(2) is bonded to three equivalent Zr(1) and one Zn(1) atom to form NZr3Zn tetrahedra that share corners with six equivalent N(1)Zr3Zn3 octahedra, corners with six equivalent N(2)Zr3Zn tetrahedra, and edges with three equivalent N(1)Zr3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 9-62°.