Hf3ZnN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted L-shaped geometry to three equivalent Zn(1) and two equivalent N(1) atoms. In the second Hf site, Hf(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(1) and two equivalent N(1) atoms. Zn(1) is bonded in a 8-coordinate geometry to two equivalent Hf(2) and six equivalent Hf(1) atoms. N(1) is bonded to two equivalent Hf(2) and four equivalent Hf(1) atoms to form a mixture of corner and edge-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 28°.
Hf3ZnN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted L-shaped geometry to three equivalent Zn(1) and two equivalent N(1) atoms. There are two shorter (2.80 Å) and one longer (2.91 Å) Hf(1)-Zn(1) bond length. Both Hf(1)-N(1) bond lengths are 2.23 Å. In the second Hf site, Hf(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(1) and two equivalent N(1) atoms. Both Hf(2)-Zn(1) bond lengths are 2.77 Å. Both Hf(2)-N(1) bond lengths are 2.25 Å. Zn(1) is bonded in a 8-coordinate geometry to two equivalent Hf(2) and six equivalent Hf(1) atoms. N(1) is bonded to two equivalent Hf(2) and four equivalent Hf(1) atoms to form a mixture of corner and edge-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 28°.