Materials Data on Li2Cu3F8 by Materials Project
Li2Cu3F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.16 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.12 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.23 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Cu–F bond distances ranging from 1.86–2.02 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–2.20 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLiCu3 trigonal pyramids. In the sixth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLiCu3 trigonal pyramids. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu2+ 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:
- 1291012
- Report Number(s):
- mp-758189
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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