U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFeS2 by Materials Project
Abstract
LiFeS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent FeS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.57 Å) and four longer (2.59 Å) Li–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.30 Å) and four longer (2.31 Å) Fe–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Fe3+ atoms.
- Publication Date:
- Other Number(s):
- mp-756094
- 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:
- 1290345
- DOI:
- https://doi.org/10.17188/1290345
Citation Formats
Materials Data on LiFeS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290345.
Materials Data on LiFeS2 by Materials Project. United States. doi:https://doi.org/10.17188/1290345
2020.
"Materials Data on LiFeS2 by Materials Project". United States. doi:https://doi.org/10.17188/1290345. https://www.osti.gov/servlets/purl/1290345. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290345,
title = {Materials Data on LiFeS2 by Materials Project},
abstractNote = {LiFeS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent FeS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.57 Å) and four longer (2.59 Å) Li–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.30 Å) and four longer (2.31 Å) Fe–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Fe3+ atoms.},
doi = {10.17188/1290345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}