Materials Data on Li6CuS4 by Materials Project
Li6CuS4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are three shorter (2.46 Å) and two longer (2.95 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with six equivalent LiS5 square pyramids, corners with three equivalent LiS4 tetrahedra, edges with three equivalent LiS5 square pyramids, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.55–2.72 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS5 square pyramids, corners with seven equivalent LiS4 tetrahedra, and edges with three equivalent LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.39–2.48 Å. Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.25 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Cu2+ atom to form distorted edge-sharing SLi6Cu pentagonal bipyramids. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent Cu2+ 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:
- 1312118
- Report Number(s):
- mp-867701
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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