Hf3Zn3N crystallizes in the cubic Fd-3m space group. Hf(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent N(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Hf(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Hf6Zn6 cuboctahedra, corners with six equivalent Zn(1)Hf6Zn6 cuboctahedra, corners with three equivalent N(1)Hf6 octahedra, faces with four equivalent Zn(2)Hf6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Hf6Zn6 cuboctahedra, and faces with three equivalent N(1)Hf6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Zn site, Zn(2) is bonded to six equivalent Hf(1) and six equivalent Zn(1) atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Hf6Zn6 cuboctahedra, edges with six equivalent N(1)Hf6 octahedra, faces with six equivalent Zn(2)Hf6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Hf6Zn6 cuboctahedra. N(1) is bonded to six equivalent Hf(1) atoms to form NHf6 octahedra that share corners with six equivalent Zn(1)Hf6Zn6 cuboctahedra, corners with six equivalent N(1)Hf6 octahedra, edges with six equivalent Zn(2)Hf6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Hf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.
Hf3Zn3N crystallizes in the cubic Fd-3m space group. Hf(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent N(1) atoms. Both Hf(1)-Zn(2) bond lengths are 3.08 Å. There are two shorter (2.84 Å) and two longer (3.09 Å) Hf(1)-Zn(1) bond lengths. Both Hf(1)-N(1) bond lengths are 2.23 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Hf(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Hf6Zn6 cuboctahedra, corners with six equivalent Zn(1)Hf6Zn6 cuboctahedra, corners with three equivalent N(1)Hf6 octahedra, faces with four equivalent Zn(2)Hf6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Hf6Zn6 cuboctahedra, and faces with three equivalent N(1)Hf6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Zn(1)-Zn(1) bond lengths are 2.76 Å. All Zn(1)-Zn(2) bond lengths are 2.57 Å. In the second Zn site, Zn(2) is bonded to six equivalent Hf(1) and six equivalent Zn(1) atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Hf6Zn6 cuboctahedra, edges with six equivalent N(1)Hf6 octahedra, faces with six equivalent Zn(2)Hf6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Hf6Zn6 cuboctahedra. N(1) is bonded to six equivalent Hf(1) atoms to form NHf6 octahedra that share corners with six equivalent Zn(1)Hf6Zn6 cuboctahedra, corners with six equivalent N(1)Hf6 octahedra, edges with six equivalent Zn(2)Hf6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Hf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.