Materials Data on Li3CuS2 by Materials Project
Li3CuS2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent LiS6 octahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 trigonal pyramids, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are two shorter (2.46 Å) and two longer (2.64 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 trigonal pyramids, edges with six equivalent LiS6 octahedra, and faces with four equivalent LiS4 trigonal pyramids. There are four shorter (2.69 Å) and two longer (2.76 Å) Li–S bond lengths. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.14 Å. S2- is bonded in a 8-coordinate geometry to seven Li1+ and one Cu1+ atom.
- 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:
- 1289119
- Report Number(s):
- mp-753741
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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