Zr4Pd2N 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 Pd(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Pd(1) and two equivalent N(1) atoms. Pd(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. N(1) is bonded to six equivalent Zr(2) atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 35°.
Zr4Pd2N 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 Pd(1) atoms. All Zr(1)-Pd(1) bond lengths are 2.76 Å. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Pd(1) and two equivalent N(1) atoms. Both Zr(2)-Pd(1) bond lengths are 2.87 Å. Both Zr(2)-N(1) bond lengths are 2.33 Å. Pd(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. N(1) is bonded to six equivalent Zr(2) atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 35°.