Materials Data on Hf6Zn6N by Materials Project

Abstract

Hf6Zn6N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a single-bond geometry to six Zn and one N atom. There are two shorter (2.85 Å) and four longer (3.07 Å) Hf–Zn bond lengths. The Hf–N bond length is 2.27 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six equivalent Hf and six Zn atoms. There are three shorter (2.59 Å) and three longer (2.79 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 NHf6 octahedra and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with twelve equivalent ZnHf6Zn6 cuboctahedra.