Materials Data on Li2CuF5 by Materials Project
Li2CuF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.39 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and edges with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.92 Å) and four longer (1.94 Å) Cu–F bond length. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–F bond distances ranging from 1.80–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing FLi3Cu trigonal pyramids.
- 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:
- 1292568
- Report Number(s):
- mp-762326
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Li2CuF5 by Materials Project
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