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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiSbS2 by Materials Project

LiSbS2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with three equivalent SbS5 square pyramids, edges with five equivalent LiS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Li–S bond distances ranging from 2.60–3.07 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with three equivalent LiS6 octahedra, corners with six equivalent SbS5 square pyramids, edges with six equivalent LiS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Sb–S bond distances ranging from 2.43–3.20 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbS2 by Materials Project

LiSbS2 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 SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.78 Å) Li–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.75 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths. There are two shorter (2.72 Å) and one longer (2.75 Å) S–Sb bond lengths. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbS2 by Materials Project

LiSbS2 crystallizes in the monoclinic C2/c 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 SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–S bond distances ranging from 2.74–2.82 Å. Sb3+ is bonded to six equivalent S2- atoms to form SbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Sb–S bond distances ranging from 2.51–3.08 Å. S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°.

36 MATERIALS SCIENCE↗