Materials Data on LiYS2 by Materials Project

Abstract

LiYS2 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 YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Li–S bond lengths. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six equivalent YS6 octahedra, edges with four equivalent YS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Y–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Y3+ atoms to form a mixture of corner and edge-sharing SLi2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Y3+ atoms to form SLi4Y2 octahedra that share corners with six equivalent SLi4Y2 octahedra and edges with twelve SLi2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.