Materials Data on Li5Mo15S19 by Materials Project

Abstract

Li5Mo15S19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.23 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight MoS5 square pyramids, edges with four MoS5 square pyramids, and faces with two LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight MoS5 square pyramids, edges with four MoS5 square pyramids, and faces with two LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight MoS5 square pyramids, edges with four MoS5 square pyramids, and faces with two LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. There are nine inequivalent Mo+2.20+ sites. In the first Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with three MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with five MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Mo–S bond distances ranging from 2.44–2.59 Å. In the second Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with three MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with five MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Mo–S bond distances ranging from 2.44–2.59 Å. In the third Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with three MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with five MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the fourth Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with four MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with three MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fifth Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with four MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with three MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the sixth Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with four MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with three MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the seventh Mo+2.20+ site, Mo+2.20+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.48 Å. In the eighth Mo+2.20+ site, Mo+2.20+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.48 Å. In the ninth Mo+2.20+ site, Mo+2.20+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.48 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.20+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.20+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.20+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.20+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.20+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms.