Materials Data on Li2FeS2 by Materials Project
Li2FeS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five FeS4 tetrahedra, corners with seven LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.55 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.45 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with six FeS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.77 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with three FeS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two LiS4 tetrahedra, and edges with two FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.55 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with nine LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and edges with two FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.40 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded to five Li1+ and one Fe2+ atom to form SLi5Fe octahedra that share corners with five SLi5Fe octahedra and an edgeedge with one SLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Fe2+ atoms. In the fourth S2- site, S2- is bonded to four Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°.
- 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:
- 1303790
- Report Number(s):
- mp-775931
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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