Materials Data on Zr4Co2N by Materials Project

Abstract

Zr4Co2N 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 Co atoms. All Zr–Co bond lengths are 2.67 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent N atoms. Both Zr–Co bond lengths are 2.81 Å. Both Zr–N bond lengths are 2.28 Å. Co is bonded in a 12-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°.