Materials Data on LiCSN by Materials Project

Abstract

LiSCN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to three equivalent N3- and three equivalent S2- atoms to form a mixture of distorted corner and edge-sharing LiS3N3 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.05 Å) and two longer (2.46 Å) Li–N bond lengths. There are two shorter (2.73 Å) and one longer (2.86 Å) Li–S bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded to three equivalent Li1+ and one C4+ atom to form distorted NLi3C tetrahedra that share corners with two equivalent NLi3C tetrahedra, corners with eight equivalent SLi3C tetrahedra, an edgeedge with one SLi3C tetrahedra, and edges with two equivalent NLi3C tetrahedra. S2- is bonded to three equivalent Li1+ and one C4+ atom to form SLi3C tetrahedra that share corners with six equivalent SLi3C tetrahedra, corners with eight equivalent NLi3C tetrahedra, and an edgeedge with one NLi3C tetrahedra.