Materials Data on Li2Fe2S3 by Materials Project
Li2Fe2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two LiS6 octahedra, corners with nine FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Li–S bond distances ranging from 2.41–2.57 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with three equivalent LiS6 octahedra, edges with four FeS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.66–2.74 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with five LiS6 octahedra, and edges with six FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.63–2.79 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three LiS6 octahedra, corners with five FeS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, edges with three LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Fe–S bond distances ranging from 2.30–2.37 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four LiS6 octahedra, corners with three equivalent FeS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of Fe–S bond distances ranging from 2.30–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing SLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two 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:
- 1298261
- Report Number(s):
- mp-768204
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Li2FeS2 by Materials Project
Materials Data on Li10Sn(PS6)2 by Materials Project