Materials Data on Nb3Zn3N by Materials Project

Abstract

Nb3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a bent 150 degrees geometry to six Zn and two equivalent N atoms. There are a spread of Nb–Zn bond distances ranging from 2.79–3.09 Å. Both Nb–N bond lengths are 2.18 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Nb and six Zn atoms to form distorted ZnNb6Zn6 cuboctahedra that share corners with nine ZnNb6Zn6 cuboctahedra, corners with three equivalent NNb6 octahedra, faces with thirteen ZnNb6Zn6 cuboctahedra, and faces with three equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.53 Å) and three longer (2.73 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Nb and six equivalent Zn atoms to form ZnNb6Zn6 cuboctahedra that share corners with six equivalent ZnNb6Zn6 cuboctahedra, edges with six equivalent NNb6 octahedra, and faces with fourteen ZnNb6Zn6 cuboctahedra. N is bonded to six equivalent Nb atoms to form NNb6 octahedra that share corners with six equivalent ZnNb6Zn6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with six equivalent ZnNb6Zn6 cuboctahedra, and faces with six equivalent ZnNb6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 35°.