Hf5Si3N crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to five equivalent Si(1) and two equivalent N(1) atoms. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Hf(2) and five equivalent Hf(1) atoms. N(1) is bonded to six equivalent Hf(1) atoms to form face-sharing NHf6 octahedra.
Hf5Si3N crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to five equivalent Si(1) and two equivalent N(1) atoms. There are a spread of Hf(1)-Si(1) bond distances ranging from 2.74-3.06 Å. Both Hf(1)-N(1) bond lengths are 2.29 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. All Hf(2)-Si(1) bond lengths are 2.74 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Hf(2) and five equivalent Hf(1) atoms. N(1) is bonded to six equivalent Hf(1) atoms to form face-sharing NHf6 octahedra.