DOI: 10.17188/1282684
title: Materials Data on Li3(Mo3S4)2 by Materials Project

description: Li3Mo6S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with nine MoS5 square pyramids and edges with three MoS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.38–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.54 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.03 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. There are twelve inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.58 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.64 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.62 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. In the seventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.59 Å. In the eighth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.61 Å. In the ninth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.60 Å. In the tenth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.60 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.60 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms.