Materials Data on LiNbN2 by Materials Project

Abstract

LiNbN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five N3- atoms to form LiN5 trigonal bipyramids that share corners with four equivalent LiN5 trigonal bipyramids, corners with four equivalent NbN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent NbN5 trigonal bipyramids. There are a spread of Li–N bond distances ranging from 2.12–2.36 Å. Nb5+ is bonded to five N3- atoms to form NbN5 trigonal bipyramids that share corners with four equivalent LiN5 trigonal bipyramids, corners with four equivalent NbN5 trigonal bipyramids, edges with two equivalent NbN5 trigonal bipyramids, and edges with four equivalent LiN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.94–2.14 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and two equivalent Nb5+ atoms to form a mixture of corner and edge-sharing NLi3Nb2 trigonal bipyramids. In the second N3- site, N3- is bonded to two equivalent Li1+ and three equivalent Nb5+ atoms to form a mixture of corner and edge-sharing NLi2Nb3 trigonal bipyramids.