Zr5Si3N crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to five equivalent Si(1) and two equivalent N(1) atoms. In the second Zr site, Zr(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 Zr(2) and five equivalent Zr(1) atoms. N(1) is bonded to six equivalent Zr(1) atoms to form face-sharing NZr6 octahedra.
Zr5Si3N crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to five equivalent Si(1) and two equivalent N(1) atoms. There are a spread of Zr(1)-Si(1) bond distances ranging from 2.79-3.12 Å. Both Zr(1)-N(1) bond lengths are 2.32 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. All Zr(2)-Si(1) bond lengths are 2.79 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms. N(1) is bonded to six equivalent Zr(1) atoms to form face-sharing NZr6 octahedra.