U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Mo15Se19 by Materials Project
Abstract
Li2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. All Li–Se bond lengths are 3.12 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.66 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.40+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.40+ atoms. In the fourth Se2- site,more »
- Publication Date:
- Other Number(s):
- mp-1197196
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Li-Mo-Se; Li2Mo15Se19; crystal structure
- OSTI Identifier:
- 1740554
- DOI:
- https://doi.org/10.17188/1740554
Citation Formats
Materials Data on Li2Mo15Se19 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740554.
Materials Data on Li2Mo15Se19 by Materials Project. United States. doi:https://doi.org/10.17188/1740554
2020.
"Materials Data on Li2Mo15Se19 by Materials Project". United States. doi:https://doi.org/10.17188/1740554. https://www.osti.gov/servlets/purl/1740554. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740554,
title = {Materials Data on Li2Mo15Se19 by Materials Project},
abstractNote = {Li2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. All Li–Se bond lengths are 3.12 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.66 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.40+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.40+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.40+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms.},
doi = {10.17188/1740554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}