Materials Data on Li5SbS4 by Materials Project
Li5SbS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.55 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.34–2.69 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.35–2.60 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS5 trigonal bipyramid, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.34–2.88 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 tetrahedra, edges with two equivalent LiS5 trigonal bipyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.57–2.82 Å. Sb3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded to five Li1+ atoms to form distorted corner-sharing SLi5 trigonal bipyramids.
- 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:
- 1304201
- Report Number(s):
- mp-776253
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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