Materials Data on Zr3N4 by Materials Project

Abstract

Zr3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Zr–N bond distances ranging from 2.07–2.62 Å. In the second Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form edge-sharing ZrN6 octahedra. All Zr–N bond lengths are 2.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Zr4+ atoms to form distorted NZr6 octahedra that share corners with three equivalent NZr6 octahedra, corners with six equivalent NZr4 tetrahedra, edges with nine equivalent NZr6 octahedra, and edges with three equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Zr4+ atoms to form NZr4 tetrahedra that share corners with six equivalent NZr6 octahedra, corners with six equivalent NZr4 tetrahedra, edges with three equivalent NZr6 octahedra, and edges with three equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.