U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Fe2F7 by Materials Project
Abstract
Li3Fe2F7 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.82–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra and edges with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–F bond distances ranging from 1.98–2.29 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Fe–F bond distances ranging from 1.97–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-777444
- 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; Li3Fe2F7; F-Fe-Li
- OSTI Identifier:
- 1305077
- DOI:
- https://doi.org/10.17188/1305077
Citation Formats
The Materials Project. Materials Data on Li3Fe2F7 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1305077.
The Materials Project. Materials Data on Li3Fe2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1305077
The Materials Project. 2017.
"Materials Data on Li3Fe2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1305077. https://www.osti.gov/servlets/purl/1305077. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1305077,
title = {Materials Data on Li3Fe2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Fe2F7 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.82–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra and edges with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–F bond distances ranging from 1.98–2.29 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Fe–F bond distances ranging from 1.97–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing FLi2Fe2 tetrahedra.},
doi = {10.17188/1305077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}