U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFeS2 by Materials Project
Abstract
LiFeS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.09 Å. Fe3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.22–2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing SLi2Fe3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Fe3+ atoms.
- Publication Date:
- Other Number(s):
- mp-754660
- 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; Fe-Li-S; LiFeS2; crystal structure
- OSTI Identifier:
- 1289506
- DOI:
- https://doi.org/10.17188/1289506
Citation Formats
Materials Data on LiFeS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289506.
Materials Data on LiFeS2 by Materials Project. United States. doi:https://doi.org/10.17188/1289506
2020.
"Materials Data on LiFeS2 by Materials Project". United States. doi:https://doi.org/10.17188/1289506. https://www.osti.gov/servlets/purl/1289506. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289506,
title = {Materials Data on LiFeS2 by Materials Project},
abstractNote = {LiFeS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.09 Å. Fe3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.22–2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing SLi2Fe3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1289506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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