Materials Data on Li3(Fe2S3)2 by Materials Project
Li3(Fe2S3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are two shorter (2.51 Å) and four longer (2.71 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with six LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are two shorter (2.52 Å) and four longer (2.74 Å) Li–S bond lengths. Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six LiS6 octahedra, corners with three equivalent FeS4 tetrahedra, edges with three LiS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–S bond distances ranging from 2.21–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Fe+2.25+ atoms to form SLi3Fe2 square pyramids that share corners with six equivalent SLi3Fe3 octahedra, a cornercorner with one SLi3Fe2 square pyramid, edges with six equivalent SLi3Fe3 octahedra, and an edgeedge with one SLi3Fe2 square pyramid. The corner-sharing octahedra tilt angles range from 7–84°. In the second S2- site, S2- is bonded to three Li1+ and three equivalent Fe+2.25+ atoms to form distorted SLi3Fe3 octahedra that share corners with three equivalent SLi3Fe3 octahedra, corners with three equivalent SLi3Fe2 square pyramids, edges with six equivalent SLi3Fe3 octahedra, and edges with three equivalent SLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 0–88°.
- 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:
- 1289229
- Report Number(s):
- mp-754052
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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