Materials Data on Li6MoN4 by Materials Project

Abstract

Li6MoN4 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 N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent MoN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one MoN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent MoN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.21 Å) Li–N bond lengths. Mo6+ is bonded to four equivalent N3- atoms to form MoN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Mo–N bond lengths are 1.89 Å. N3- is bonded to six Li1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing NLi6Mo pentagonal bipyramids.