Materials Data on Li8Sb7S19 by Materials Project

Abstract

Li8Sb7S19 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S+1.95- atoms to form distorted LiS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent SbS6 octahedra, an edgeedge with one SbS5 square pyramid, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.51–3.07 Å. In the second Li1+ site, Li1+ is bonded to five S+1.95- atoms to form LiS5 trigonal bipyramids that share a cornercorner with one SbS6 octahedra, a cornercorner with one SbS5 square pyramid, an edgeedge with one SbS6 octahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–S bond distances ranging from 2.52–2.76 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S+1.95- atoms. There are a spread of Li–S bond distances ranging from 2.53–2.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six S+1.95- atoms. There are a spread of Li–S bond distances ranging from 2.50–3.15 Å. There are four inequivalent Sb+4.14+ sites. In the first Sb+4.14+ site, Sb+4.14+ is bonded in a 6-coordinate geometry to six S+1.95- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.20 Å. In the second Sb+4.14+ site, Sb+4.14+ is bonded to five S+1.95- atoms to form distorted SbS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with two equivalent SbS6 octahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one SbS6 octahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–82°. There are a spread of Sb–S bond distances ranging from 2.51–2.77 Å. In the third Sb+4.14+ site, Sb+4.14+ is bonded to six S+1.95- atoms to form SbS6 octahedra that share corners with two equivalent SbS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two equivalent LiS6 octahedra, an edgeedge with one SbS5 square pyramid, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Sb–S bond distances ranging from 2.51–2.76 Å. In the fourth Sb+4.14+ site, Sb+4.14+ is bonded in a distorted see-saw-like geometry to four S+1.95- atoms. There are two shorter (2.48 Å) and two longer (2.90 Å) Sb–S bond lengths. There are ten inequivalent S+1.95- sites. In the first S+1.95- site, S+1.95- is bonded to five Li1+ and one Sb+4.14+ atom to form distorted edge-sharing SLi5Sb octahedra. In the second S+1.95- site, S+1.95- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb+4.14+ atoms. In the third S+1.95- site, S+1.95- is bonded in a 3-coordinate geometry to one Li1+ and two Sb+4.14+ atoms. In the fourth S+1.95- site, S+1.95- is bonded in a 3-coordinate geometry to one Li1+ and two Sb+4.14+ atoms. In the fifth S+1.95- site, S+1.95- is bonded in a 5-coordinate geometry to three Li1+ and two Sb+4.14+ atoms. In the sixth S+1.95- site, S+1.95- is bonded in a 5-coordinate geometry to three Li1+ and two Sb+4.14+ atoms. In the seventh S+1.95- site, S+1.95- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent S+1.95- atoms. Both S–S bond lengths are 2.04 Å. In the eighth S+1.95- site, S+1.95- is bonded in a 6-coordinate geometry to three Li1+ and three Sb+4.14+ atoms. In the ninth S+1.95- site, S+1.95- is bonded in a 4-coordinate geometry to one Li1+, two Sb+4.14+, and one S+1.95- atom. In the tenth S+1.95- site, S+1.95- is bonded in a 5-coordinate geometry to three Li1+ and two Sb+4.14+ atoms.