Materials Data on Zr4Ni2N by Materials Project

Zr4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni atoms. All Zr–Ni bond lengths are 2.70 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent N atoms. Both Zr–Ni bond lengths are 2.81 Å. Both Zr–N bond lengths are 2.29 Å. Ni is bonded in a 9-coordinate geometry to six Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 37°.