Materials Data on Li2Fe2S3 by Materials Project
Li2Fe2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with five LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with five equivalent FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.55 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.39 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe2+ atoms. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to three Li1+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three equivalent Fe2+ 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:
- 1298385
- Report Number(s):
- mp-768361
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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