Materials Data on LiS2N(O2F)2 by Materials Project

Abstract

LiN(SO2F)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one LiS2(O2F)2 framework. In the LiS2(O2F)2 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.07 Å) and three longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted face-sharing LiO6 pentagonal pyramids. All Li–O bond lengths are 2.17 Å. S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S2+ atom. F1- is bonded in a single-bond geometry to one S2+ atom.