U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCuF3 by Materials Project
Abstract
LiCuF3 is Orthorhombic Perovskite structured and 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 in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.00–2.65 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 1.96–2.57 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Cu–F bond distances ranging from 1.93–2.36 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cu–F bond distances ranging from 1.94–2.20 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cu–F bond distances ranging from 1.94–2.29 Å. In the fourth Cu2+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-752701
- 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; LiCuF3; Cu-F-Li
- OSTI Identifier:
- 1288780
- DOI:
- https://doi.org/10.17188/1288780
Citation Formats
The Materials Project. Materials Data on LiCuF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288780.
The Materials Project. Materials Data on LiCuF3 by Materials Project. United States. doi:https://doi.org/10.17188/1288780
The Materials Project. 2020.
"Materials Data on LiCuF3 by Materials Project". United States. doi:https://doi.org/10.17188/1288780. https://www.osti.gov/servlets/purl/1288780. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288780,
title = {Materials Data on LiCuF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuF3 is Orthorhombic Perovskite structured and 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 in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.00–2.65 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 1.96–2.57 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Cu–F bond distances ranging from 1.93–2.36 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cu–F bond distances ranging from 1.94–2.20 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cu–F bond distances ranging from 1.94–2.29 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cu–F bond distances ranging from 1.90–2.43 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and two Cu2+ atoms to form distorted corner-sharing FLi2Cu2 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms.},
doi = {10.17188/1288780},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}