Materials Data on Li2C3SN6O7 by Materials Project
Li2C3N4SO7N2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two Li2C3N4SO7 ribbons oriented in the (0, 0, 1) direction. In each Li2C3N4SO7 ribbon, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.33+ and one O2- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one O2- atom. The C–O bond length is 1.30 Å. There are two inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one C4+ atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom.