Materials Data on Li2ZrN2 by Materials Project

Abstract

Li2ZrN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with six equivalent ZrN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent ZrN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–57°. There are three shorter (2.09 Å) and one longer (2.17 Å) Li–N bond lengths. Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Zr–N bond lengths are 2.27 Å. N3- is bonded to four equivalent Li1+ and three equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing NLi4Zr3 pentagonal bipyramids.