Zr4Fe2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Fe(1) and two equivalent N(1) atoms. Fe(1) is bonded in a 12-coordinate geometry to three equivalent Zr(1), six equivalent Zr(2), and three equivalent Fe(1) atoms. N(1) is bonded to six equivalent Zr(2) atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.
Zr4Fe2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. All Zr(1)-Fe(1) bond lengths are 2.65 Å. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Fe(1) and two equivalent N(1) atoms. There are two shorter (2.87 Å) and two longer (3.17 Å) Zr(2)-Fe(1) bond lengths. Both Zr(2)-N(1) bond lengths are 2.28 Å. Fe(1) is bonded in a 12-coordinate geometry to three equivalent Zr(1), six equivalent Zr(2), and three equivalent Fe(1) atoms. All Fe(1)-Fe(1) bond lengths are 2.91 Å. N(1) is bonded to six equivalent Zr(2) atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.