Materials Data on LiS2N3O8 by Materials Project

Abstract

LiNS2O8N2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four ammonia molecules and one LiNS2O8 ribbon oriented in the (0, 1, 0) direction. In the LiNS2O8 ribbon, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. N+3.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.37 Å) N–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There is three shorter (1.45 Å) and one longer (1.78 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one N+3.67+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2+ atom.