Materials Data on Li3SbS3 by Materials Project

Abstract

Li3SbS3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–57°. There are two shorter (2.48 Å) and two longer (2.49 Å) Li–S bond lengths. Sb3+ is bonded to six equivalent S2- atoms to form distorted SbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent SbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.57 Å) and three longer (3.11 Å) Sb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Sb3+ atoms.