U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCuF4 by Materials Project
Abstract
LiCuF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.92–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.56 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.46 Å. In the fourth 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 1.91–2.57 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–F bond distances ranging from 1.81–1.94 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-867741
- 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; LiCuF4; Cu-F-Li
- OSTI Identifier:
- 1312131
- DOI:
- https://doi.org/10.17188/1312131
Citation Formats
The Materials Project. Materials Data on LiCuF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312131.
The Materials Project. Materials Data on LiCuF4 by Materials Project. United States. doi:https://doi.org/10.17188/1312131
The Materials Project. 2020.
"Materials Data on LiCuF4 by Materials Project". United States. doi:https://doi.org/10.17188/1312131. https://www.osti.gov/servlets/purl/1312131. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1312131,
title = {Materials Data on LiCuF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.92–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.56 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.46 Å. In the fourth 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 1.91–2.57 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–F bond distances ranging from 1.81–1.94 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–F bond distances ranging from 1.88–1.94 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There is three shorter (1.88 Å) and three longer (1.94 Å) Cu–F bond length. In the fourth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Cu–F bond distances ranging from 1.81–1.95 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the third F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the eighth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the eleventh F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Cu3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the fourteenth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the sixteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms.},
doi = {10.17188/1312131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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