Materials Data on Li3Sb17S27 by Materials Project

Abstract

Li3Sb17S27 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 SbS6 octahedra, corners with four SbS5 square pyramids, edges with two LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Li–S bond distances ranging from 2.53–2.86 Å. In the second 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 LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–S bond distances ranging from 2.48–2.82 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 LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Li–S bond distances ranging from 2.48–2.83 Å. There are seventeen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with seven SbS6 octahedra, edges with four SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 5–89°. There are a spread of Sb–S bond distances ranging from 2.50–3.09 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with two LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–69°. There are a spread of Sb–S bond distances ranging from 2.50–3.09 Å. In the third Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with three SbS5 square pyramids, edges with four SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Sb–S bond distances ranging from 2.49–3.15 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two 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 12–70°. There are a spread of Sb–S bond distances ranging from 2.48–2.89 Å. In the fifth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with seven SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Sb–S bond distances ranging from 2.60–3.15 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with two LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–70°. There are a spread of Sb–S bond distances ranging from 2.51–3.07 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with seven SbS6 octahedra, edges with four SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 3–89°. There are a spread of Sb–S bond distances ranging from 2.50–3.07 Å. In the eighth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with three SbS5 square pyramids, edges with four SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–48°. There are a spread of Sb–S bond distances ranging from 2.48–3.15 Å. In the ninth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with four SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Sb–S bond distances ranging from 2.64–2.93 Å. In the tenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, and edges with eight SbS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sb–S bond distances ranging from 2.60–3.25 Å. In the eleventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two 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 12–68°. There are a spread of Sb–S bond distances ranging from 2.47–2.81 Å. In the twelfth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with four SbS6 octahedra, edges with seven SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sb–S bond distances ranging from 2.61–3.20 Å. In the thirteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two 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 15–66°. There are a spread of Sb–S bond distances ranging from 2.48–2.88 Å. In the fourteenth 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 three SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Sb–S bond distances ranging from 2.53–3.05 Å. In the fifteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two 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 14–69°. There are a spread of Sb–S bond distances ranging from 2.48–2.83 Å. In the sixteenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with seven SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sb–S bond distances ranging from 2.61–3.13 Å. In the seventeenth 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 three SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–44°. There are a spread of Sb–S bond distances ranging from 2.59–2.99 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. 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 in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the fourth S2- site, S2- is bonded to five Sb3+ atoms to form distorted SSb5 square pyramids that share corners with two SSb6 octahedra, edges with two SSb6 octahedra, and an edgeedge with one SSb5 square pyramid. The corner-sharing octahedra tilt angles range from 10–11°. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share a cornercorner with one SLi2Sb3 square pyramid, corners with two equivalent SLiSb3 tetrahedra, and edges with three SLi2Sb3 square pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb3+ atoms. In the tenth S2- site, S2- is bonded to five Sb3+ atoms to form SSb5 square pyramids that share corners with two SSb6 octahedra, edges with two SSb6 octahedra, and an edgeedge with one SSb5 square pyramid. The corner-sharing octahedra tilt angles range from 2–3°. In the eleventh S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share a cornercorner with one SLi2Sb3 square pyramid, edges with three SLi2Sb3 square pyramids, and an edgeedge with one SLiSb3 tetrahedra. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb3+ atoms. In the thirteenth S2- site, S2- is bonded to one Li1+ and three Sb3+ atoms to form distorted SLiSb3 tetrahedra that share corners with five SSb5 square pyramids and edges with two SLi2Sb3 square pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb3+ atoms. In the sixteenth S2- site, S2- is bonded to five Sb3+ atoms to form SSb5 square pyramids that share a cornercorner with one SLiSb3 tetrahedra, edges with two SSb6 octahedra, and edges with two SSb5 square pyramids. In the seventeenth S2- site, S2- is bonded in a 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. In the nineteenth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share corners with two equivalent SLiSb3 tetrahedra and edges with three SLi2Sb3 square pyramids. In the twentieth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share corners with two SLi2Sb3 square pyramids, edges with three SLi2Sb3 square pyramids, and an edgeedge with one SLiSb3 tetrahedra. In the twenty-first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb3+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the twenty-fifth S2- site, S2- is bonded to six Sb3+ atoms to form SSb6 octahedra that share corners with two SSb5 square pyramids, an edgeedge with one SSb6 octahedra, and edges with three SSb5 square pyramids. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the twenty-seventh S2- site, S2- is bonded to six Sb3+ atoms to form SSb6 octahedra that share corners with two SSb5 square pyramids, an edgeedge with one SSb6 octahedra, and edges with three SSb5 square pyramids.