Materials Data on Li3Cu2F8 by Materials Project
Li3Cu2F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.60 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra and edges with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–F bond distances ranging from 2.02–2.10 Å. Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two equivalent CuF6 octahedra, an edgeedge with one CuF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Cu–F bond distances ranging from 1.89–2.08 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Cu+2.50+ atom. In the third F1- site, F1- is bonded to two Li1+ and two equivalent Cu+2.50+ atoms to form a mixture of edge and corner-sharing FLi2Cu2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Cu+2.50+ 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:
- 1292332
- Report Number(s):
- mp-761910
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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