Materials Data on LiSmS2 by Materials Project

Abstract

LiSmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–S bond lengths are 2.77 Å. Sm3+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.80 Å. S2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of corner and edge-sharing SLi3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.