Materials Data on LiMo6(SeS3)2 by Materials Project

Dataset · Wed Apr 29 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1696226· OSTI ID:1696226

The Materials Project

LiMo6(SeS3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent Se2- and six equivalent S2- atoms. Both Li–Se bond lengths are 2.43 Å. All Li–S bond lengths are 3.21 Å. Mo+2.50+ is bonded to one Se2- and four equivalent S2- atoms to form a mixture of edge and corner-sharing MoSeS4 square pyramids. The Mo–Se bond length is 2.54 Å. There are a spread of Mo–S bond distances ranging from 2.44–2.50 Å. Se2- is bonded in a 1-coordinate geometry to one Li1+ and three equivalent Mo+2.50+ atoms. S2- is bonded in a 5-coordinate geometry to one Li1+ and four equivalent Mo+2.50+ atoms.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1696226
• Report Number(s): mp-1222346
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
LiMo6(SeS3)2
Li-Mo-S-Se