Materials Data on LiCu2F5 by Materials Project
LiCu2F5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiCu2F5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share edges with four equivalent CuF6 octahedra and edges with two equivalent LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 2.02–2.42 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra, edges with five equivalent CuF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–F bond distances ranging from 1.86–2.54 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and four equivalent Cu2+ atoms to form distorted edge-sharing FLiCu4 square pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent 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:
- 1312086
- Report Number(s):
- mp-867590
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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