Materials Data on LiZr2N3 by Materials Project

Abstract

LiZr2N3 is BCT5-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five N3- atoms to form distorted LiN5 trigonal bipyramids that share corners with two equivalent LiN5 trigonal bipyramids, corners with six equivalent ZrN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent ZrN5 trigonal bipyramids. There are a spread of Li–N bond distances ranging from 2.14–2.54 Å. Zr4+ is bonded to five N3- atoms to form ZrN5 trigonal bipyramids that share corners with three equivalent LiN5 trigonal bipyramids, corners with five equivalent ZrN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent ZrN5 trigonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.04–2.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NLi3Zr2 trigonal bipyramids. In the second N3- site, N3- is bonded to one Li1+ and four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NLiZr4 trigonal bipyramids.