Zr4Re2N 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 Re(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Re(1) and two equivalent N(1) atoms. Re(1) is bonded in a 12-coordinate geometry to three equivalent Zr(1), six equivalent Zr(2), and three equivalent Re(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°.
Zr4Re2N 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 Re(1) atoms. All Zr(1)-Re(1) bond lengths are 2.71 Å. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Re(1) and two equivalent N(1) atoms. There are two shorter (2.97 Å) and two longer (3.25 Å) Zr(2)-Re(1) bond lengths. Both Zr(2)-N(1) bond lengths are 2.34 Å. Re(1) is bonded in a 12-coordinate geometry to three equivalent Zr(1), six equivalent Zr(2), and three equivalent Re(1) atoms. All Re(1)-Re(1) bond lengths are 2.94 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°.