U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2CuF4 by Materials Project
Abstract
Li2CuF4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (2.03 Å) and four longer (2.17 Å) Li–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share edges with two equivalent CuF6 octahedra and edges with eight equivalent LiF6 octahedra. There are two shorter (1.92 Å) and four longer (2.09 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing FLi4Cu square pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-752843
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li2CuF4; Cu-F-Li
- OSTI Identifier:
- 1288826
- DOI:
- https://doi.org/10.17188/1288826
Citation Formats
The Materials Project. Materials Data on Li2CuF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288826.
The Materials Project. Materials Data on Li2CuF4 by Materials Project. United States. doi:https://doi.org/10.17188/1288826
The Materials Project. 2020.
"Materials Data on Li2CuF4 by Materials Project". United States. doi:https://doi.org/10.17188/1288826. https://www.osti.gov/servlets/purl/1288826. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1288826,
title = {Materials Data on Li2CuF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuF4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (2.03 Å) and four longer (2.17 Å) Li–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share edges with two equivalent CuF6 octahedra and edges with eight equivalent LiF6 octahedra. There are two shorter (1.92 Å) and four longer (2.09 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing FLi4Cu square pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1288826},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}