Materials Data on LiErS2 by Materials Project
LiErS2 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 ErS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.72 Å. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–S bond lengths are 2.71 Å. S2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of corner and edge-sharing SLi3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.