Materials Data on Zr4Ir2N by Materials Project

Abstract

Zr4Ir2N 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 Ir atoms. All Zr–Ir bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ir and two equivalent N atoms. Both Zr–Ir bond lengths are 2.84 Å. Both Zr–N bond lengths are 2.33 Å. Ir 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°.