Materials Data on Li6IrN4 by Materials Project
Li6IrN4 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 N+2.50- atoms to form LiN4 tetrahedra that share corners with four equivalent IrN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent IrN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one IrN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.15 Å) Li–N bond lengths. Ir4+ is bonded to four equivalent N+2.50- atoms to form distorted IrN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Ir–N bond lengths are 1.92 Å. N+2.50- is bonded to six Li1+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing NLi6Ir pentagonal bipyramids.