U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2CuF5 by Materials Project
Abstract
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 rangemore »
- Publication Date:
- Other Number(s):
- mp-762326
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Cu-F-Li; Li2CuF5
- OSTI Identifier:
- 1292568
- DOI:
- https://doi.org/10.17188/1292568
Citation Formats
Materials Data on Li2CuF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1292568.
Materials Data on Li2CuF5 by Materials Project. United States. doi:https://doi.org/10.17188/1292568
2020.
"Materials Data on Li2CuF5 by Materials Project". United States. doi:https://doi.org/10.17188/1292568. https://www.osti.gov/servlets/purl/1292568. Pub date:Sat May 02 20:00:00 EDT 2020
@article{osti_1292568,
title = {Materials Data on Li2CuF5 by Materials Project},
abstractNote = {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.},
doi = {10.17188/1292568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}