Materials Data on LiErS2 by Materials Project

Abstract

LiErS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.64 Å) and four longer (2.75 Å) Li–S bond lengths. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.64 Å) and four longer (2.75 Å) Er–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Er3+ atoms to form a mixture of edge and corner-sharing SLi2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Er3+ atoms to form SLi4Er2 octahedra that share corners with six equivalent SLi4Er2 octahedra and edges with twelve SLi2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°.