Materials Data on Li7(Mo3S4)4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1283263· OSTI ID:1283263

Li7(Mo3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.49–2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.51 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.13 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.48–2.59 Å. In the fifth 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 2.39–2.51 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.19 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.20 Å. There are twelve inequivalent Mo+2.08+ sites. In the first Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.61 Å. In the second Mo+2.08+ site, Mo+2.08+ 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 2.48–2.61 Å. In the third Mo+2.08+ site, Mo+2.08+ 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 2.45–2.61 Å. In the fourth Mo+2.08+ site, Mo+2.08+ 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 2.47–2.64 Å. In the fifth Mo+2.08+ site, Mo+2.08+ 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 2.46–2.62 Å. In the sixth Mo+2.08+ site, Mo+2.08+ 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 2.45–2.60 Å. In the seventh Mo+2.08+ site, Mo+2.08+ 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 2.46–2.62 Å. In the eighth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two LiS4 trigonal pyramids, 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+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.63 Å. In the tenth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with four LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. In the eleventh Mo+2.08+ site, Mo+2.08+ 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 2.46–2.62 Å. In the twelfth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.08+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1283263
• Report Number(s): mp-677108
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mo-S
Li7(Mo3S4)4
crystal structure