U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2FeF6 by Materials Project
Abstract
Li2FeF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with six equivalent FeF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Li–F bond distances ranging from 1.97–2.30 Å. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with twelve equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There is two shorter (1.81 Å) and four longer (1.92 Å) Fe–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent Li and one Fe atom. In the second F site, F is bonded in a distorted T-shaped geometry to two equivalent Li and one Fe atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-777463
- 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; Li2FeF6; F-Fe-Li
- OSTI Identifier:
- 1305097
- DOI:
- https://doi.org/10.17188/1305097
Citation Formats
The Materials Project. Materials Data on Li2FeF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305097.
The Materials Project. Materials Data on Li2FeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1305097
The Materials Project. 2020.
"Materials Data on Li2FeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1305097. https://www.osti.gov/servlets/purl/1305097. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1305097,
title = {Materials Data on Li2FeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with six equivalent FeF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Li–F bond distances ranging from 1.97–2.30 Å. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with twelve equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There is two shorter (1.81 Å) and four longer (1.92 Å) Fe–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent Li and one Fe atom. In the second F site, F is bonded in a distorted T-shaped geometry to two equivalent Li and one Fe atom.},
doi = {10.17188/1305097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}