Materials Data on Li3Sb11S18 by Materials Project

Abstract

Li3Sb11S18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one SbS6 octahedra, corners with four SbS5 square pyramids, edges with two equivalent LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Li–S bond distances ranging from 2.50–2.89 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three SbS6 octahedra, corners with two SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Li–S bond distances ranging from 2.49–3.11 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, edges with two equivalent LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Li–S bond distances ranging from 2.48–2.90 Å. There are eleven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent SbS6 octahedra, an edgeedge with one LiS6 octahedra, and edges with seven SbS6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Sb–S bond distances ranging from 2.54–3.29 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three SbS6 octahedra, corners with two SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Sb–S bond distances ranging from 2.57–3.01 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with three LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 13–68°. There are a spread of Sb–S bond distances ranging from 2.50–2.99 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–70°. There are a spread of Sb–S bond distances ranging from 2.50–2.88 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.53–3.00 Å. In the sixth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one LiS6 octahedra, and edges with eight SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sb–S bond distances ranging from 2.61–3.21 Å. In the seventh Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two LiS6 octahedra, corners with two equivalent SbS6 octahedra, corners with two SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Sb–S bond distances ranging from 2.56–3.11 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with three LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–69°. There are a spread of Sb–S bond distances ranging from 2.50–2.94 Å. In the ninth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 11–69°. There are a spread of Sb–S bond distances ranging from 2.46–2.81 Å. In the tenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one SbS6 octahedra, corners with two SbS5 square pyramids, edges with two equivalent LiS6 octahedra, and edges with four SbS6 octahedra. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Sb–S bond distances ranging from 2.54–3.13 Å. In the eleventh Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with four SbS6 octahedra, an edgeedge with one LiS6 octahedra, and edges with seven SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sb–S bond distances ranging from 2.61–3.12 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sb3+ atoms to form SSb6 octahedra that share corners with two equivalent SLiSb4 square pyramids, edges with two equivalent SLiSb5 octahedra, and edges with five SLiSb4 square pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded to one Li1+ and four Sb3+ atoms to form distorted SLiSb4 square pyramids that share corners with two equivalent SSb6 octahedra, edges with three SSb6 octahedra, and edges with three SSb5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing SLi2Sb3 square pyramids. In the sixth S2- site, S2- is bonded to one Li1+ and five Sb3+ atoms to form SLiSb5 octahedra that share corners with four SSb5 square pyramids, edges with two equivalent SSb6 octahedra, and edges with four SLiSb4 square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing SLi2Sb3 square pyramids. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Sb3+ atoms. In the tenth S2- site, S2- is bonded to five Sb3+ atoms to form distorted SSb5 square pyramids that share corners with two equivalent SLiSb5 octahedra, edges with three SSb6 octahedra, and edges with two SLiSb4 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the eleventh S2- site, S2- is bonded to one Li1+ and four Sb3+ atoms to form SLiSb4 square pyramids that share corners with two equivalent SLiSb5 octahedra, edges with three SSb6 octahedra, and edges with three SLiSb4 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the thirteenth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted edge-sharing SLi2Sb3 square pyramids. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms.