Materials Data on Li8Nb2S9 by Materials Project

Abstract

Li8Nb2S9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with two equivalent NbS6 octahedra, corners with four LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with two NbS6 octahedra, an edgeedge with one LiS5 square pyramid, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–S bond distances ranging from 2.49–2.77 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three NbS6 octahedra, edges with four LiS6 octahedra, edges with three LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.49–2.77 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NbS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two NbS6 octahedra, edges with four LiS6 octahedra, edges with four LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–S bond distances ranging from 2.49–2.72 Å. In the fourth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with six LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with three NbS6 octahedra, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Li–S bond distances ranging from 2.47–2.68 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with three NbS6 octahedra, corners with two LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two equivalent NbS6 octahedra, edges with three LiS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–S bond distances ranging from 2.45–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one NbS6 octahedra, corners with four LiS5 square pyramids, corners with four LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with three NbS6 octahedra, edges with two LiS5 square pyramids, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–S bond distances ranging from 2.49–2.70 Å. In the seventh Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–S bond distances ranging from 2.44–2.62 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–S bond distances ranging from 2.44–2.65 Å. In the ninth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–S bond distances ranging from 2.47–2.60 Å. In the tenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–S bond distances ranging from 2.49–2.66 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with three NbS6 octahedra, corners with two LiS5 square pyramids, corners with four LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with two equivalent NbS6 octahedra, edges with three LiS5 square pyramids, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–S bond distances ranging from 2.47–2.68 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one NbS6 octahedra, corners with two equivalent LiS6 octahedra, corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three LiS6 octahedra, edges with three NbS6 octahedra, and edges with two LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–S bond distances ranging from 2.47–2.64 Å. In the thirteenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with six LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with three NbS6 octahedra, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Li–S bond distances ranging from 2.50–2.75 Å. In the fourteenth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NbS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two NbS6 octahedra, edges with four LiS6 octahedra, edges with four LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–S bond distances ranging from 2.49–2.86 Å. In the fifteenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with two equivalent NbS6 octahedra, corners with four LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with two NbS6 octahedra, an edgeedge with one LiS5 square pyramid, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Li–S bond distances ranging from 2.49–2.81 Å. In the sixteenth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three NbS6 octahedra, edges with four LiS6 octahedra, edges with three LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.54–2.73 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three NbS6 octahedra, a cornercorner with one LiS5 square pyramid, corners with two equivalent LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with seven LiS5 square pyramids, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Nb–S bond distances ranging from 2.31–2.88 Å. In the second Nb5+ site, Nb5+ is bonded to six S2- atoms to form NbS6 octahedra that share a cornercorner with one NbS6 octahedra, corners with two equivalent LiS6 octahedra, corners with three LiS5 square pyramids, an edgeedge with one NbS6 octahedra, edges with three LiS6 octahedra, edges with six LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Nb–S bond distances ranging from 2.34–2.73 Å. In the third Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with three NbS6 octahedra, a cornercorner with one LiS5 square pyramid, edges with three LiS6 octahedra, edges with seven LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Nb–S bond distances ranging from 2.31–3.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share a cornercorner with one NbS6 octahedra, corners with three LiS5 square pyramids, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one NbS6 octahedra, edges with two LiS6 octahedra, edges with six LiS5 square pyramids, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–S bond distances ranging from 2.30–2.89 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form SLi5Nb octahedra that share corners with six SLi4Nb2 octahedra and edges with ten SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the second S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 11–22°. In the third S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–20°. In the fourth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 1–22°. In the fifth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–13°. In the sixth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the seventh S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. In the eighth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. In the ninth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the tenth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form distorted SLi4Nb2 octahedra that share corners with four SLi4Nb2 octahedra, corners with two equivalent SLi5Nb pentagonal pyramids, and edges with ten SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–14°. In the eleventh S2- site, S2- is bonded to