Materials Data on Hf3Zn3N by Materials Project

Abstract

Hf3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent N atoms. There are two shorter (2.86 Å) and four longer (3.13 Å) Hf–Zn bond lengths. Both Hf–N bond lengths are 2.25 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Hf and six Zn atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with nine ZnHf6Zn6 cuboctahedra, corners with three equivalent NHf6 octahedra, faces with thirteen ZnHf6Zn6 cuboctahedra, and faces with three equivalent NHf6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.60 Å) and three longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, edges with six equivalent NHf6 octahedra, and faces with fourteen ZnHf6Zn6 cuboctahedra. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, corners with six equivalent NHf6 octahedra, edges with six equivalent ZnHf6Zn6 cuboctahedra, and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 37°.