Materials Data on Li2GeN2 by Materials Project

Abstract

Li2GeN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.58 Å. In the second Li1+ site, Li1+ is bonded to five N3- atoms to form distorted LiN5 trigonal bipyramids that share corners with six equivalent GeN4 tetrahedra, corners with two equivalent LiN5 trigonal bipyramids, edges with two equivalent GeN4 tetrahedra, and edges with three equivalent LiN5 trigonal bipyramids. There are a spread of Li–N bond distances ranging from 2.24–2.41 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent GeN4 tetrahedra, corners with six equivalent LiN5 trigonal bipyramids, an edgeedge with one GeN4 tetrahedra, and edges with two equivalent LiN5 trigonal bipyramids. There are a spread of Ge–N bond distances ranging from 1.88–1.95 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to five Li1+ and two equivalent Ge4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Ge4+ atoms.