Materials Data on Zr4CN3 by Materials Project

Abstract

Zr4CN3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr+3.25+ sites. In the first Zr+3.25+ site, Zr+3.25+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Zr–N bond lengths are 2.31 Å. In the second Zr+3.25+ site, Zr+3.25+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Zr–C bond lengths are 2.32 Å. All Zr–N bond lengths are 2.36 Å. C4- is bonded to six equivalent Zr+3.25+ atoms to form CZr6 octahedra that share corners with six equivalent NZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Zr+3.25+ atoms to form NZr6 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent NZr6 octahedra, edges with three equivalent CZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six equivalent Zr+3.25+ atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.