Zr4Ni2O 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 distorted bent 150 degrees geometry to two equivalent Ni(1) and two equivalent O(1) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. Ni(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. O(1) is bonded to six equivalent Zr(1) atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 36°.
Zr4Ni2O 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 distorted bent 150 degrees geometry to two equivalent Ni(1) and two equivalent O(1) atoms. Both Zr(1)-Ni(1) bond lengths are 2.82 Å. Both Zr(1)-O(1) bond lengths are 2.30 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. All Zr(2)-Ni(1) bond lengths are 2.72 Å. Ni(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. O(1) is bonded to six equivalent Zr(1) atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 36°.