Materials Data on Li2Cu4S3 by Materials Project
Li2Cu4S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form distorted corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Li–S bond distances ranging from 2.73–3.13 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.97 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.23 Å) and two longer (2.36 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and four Cu1+ atoms to form distorted corner-sharing SLi3Cu4 trigonal bipyramids. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four Li1+ and four Cu1+ 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:
- 1296881
- Report Number(s):
- mp-766447
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Li2Cu4S3 by Materials Project
Materials Data on Li2Cu4S3 by Materials Project