Materials Data on Zr3Zn3N by Materials Project

Abstract

Zr3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent N atoms. There are two shorter (2.92 Å) and four longer (3.16 Å) Zr–Zn bond lengths. Both Zr–N bond lengths are 2.28 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Zr and six Zn atoms to form distorted ZnZr6Zn6 cuboctahedra that share corners with nine ZnZr6Zn6 cuboctahedra, corners with three equivalent NZr6 octahedra, faces with thirteen ZnZr6Zn6 cuboctahedra, and faces with three equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.63 Å) and three longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Zr and six equivalent Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, edges with six equivalent NZr6 octahedra, and faces with fourteen ZnZr6Zn6 cuboctahedra. N is bonded to six equivalent Zr atoms to form NZr6 octahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, corners with six equivalent NZr6 octahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with six equivalent ZnZr6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.