Materials Data on Li6FeN4 by Materials Project

Abstract

Li6FeN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N2- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent FeN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.25 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N2- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent FeN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.08 Å. Fe2+ is bonded to four equivalent N2- atoms to form FeN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Fe–N bond lengths are 1.77 Å. N2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom.