Materials Data on LiPrS2 by Materials Project

LiPrS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with two equivalent PrS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.85 Å. Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent PrS6 octahedra, edges with four equivalent PrS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.84 Å) and four longer (2.85 Å) Pr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°. All S–Li bond lengths are 2.85 Å. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°. All S–Li bond lengths are 2.85 Å.