Materials Data on Li3SbS4 by Materials Project
Li3SbS4 is Chalcostibite-like structured and crystallizes in the monoclinic Cc 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 a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.61 Å. Sb5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb5+, and one S2- atom. In the third S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Sb tetrahedra. In the fourth S2- site, S2- is bonded to four Li1+ and one Sb5+ atom to form distorted SLi4Sb trigonal bipyramids that share corners with three equivalent SLi3Sb tetrahedra, corners with two equivalent SLi4Sb trigonal bipyramids, and an edgeedge with one SLi3Sb tetrahedra.
- 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:
- 1298319
- Report Number(s):
- mp-768269
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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