Materials Data on Li6Ni2N3 by Materials Project

Abstract

Li6Ni2N3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.05–2.46 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.13 Å) and one longer (2.33 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.76 Å. Ni+1.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.76 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ atoms to form distorted NLi7 pentagonal bipyramids that share corners with four NLi7 pentagonal bipyramids and edges with four equivalent NLi5Ni2 pentagonal bipyramids. In the second N3- site, N3- is bonded to five Li1+ and two equivalent Ni+1.50+ atoms to form a mixture of distorted corner and edge-sharing NLi5Ni2 pentagonal bipyramids.