Materials Data on LiDyS2 by Materials Project

Abstract

LiDyS2 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 DyS6 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. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with six equivalent DyS6 octahedra, edges with four equivalent DyS6 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) Dy–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SLi2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Dy3+ atoms to form SLi4Dy2 octahedra that share corners with six equivalent SLi4Dy2 octahedra and edges with twelve SLi2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°.