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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li8SbS6 by Materials Project

Li8SbS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one SbS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S+1.83- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent SbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.63 Å) and three longer (2.98 Å) Li–S bond lengths. Sb3+ is bonded to six equivalent S+1.83- atoms to form SbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Sb–S bond lengths are 2.66 Å. S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8SbS6 by Materials Project

Li8SbS6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.55 Å. In the second Li1+ site, Li1+ is bonded to four S+1.83- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one SbS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.81 Å. In the third Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with three equivalent SbS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.46 Å) Li–S bond lengths. Sb3+ is bonded to four S+1.83- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.55 Å) Sb–S bond lengths. There are three inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded to four Li1+ and one Sb3+ atom to form distorted corner-sharing SLi4Sb trigonal bipyramids. In the second S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗