Materials Data on Zn3N2 by Materials Project

Abstract

Zn3N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.05–2.21 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.06–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zn2+ atoms to form NZn5 trigonal bipyramids that share corners with six equivalent NZn6 octahedra and corners with six equivalent NZn5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–67°. In the second N3- site, N3- is bonded to six Zn2+ atoms to form distorted NZn6 octahedra that share corners with six equivalent NZn5 trigonal bipyramids and edges with six equivalent NZn6 octahedra.