skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li3FeF6 by Materials Project

Abstract

Li3FeF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra, corners with four FeF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–F bond distances ranging from 1.88–1.92 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 1.93–2.48 Å. In the third 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 1.94–2.54 Å. In the fourth 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 1.89–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedral tilt anglesmore » are 50°. There are a spread of Li–F bond distances ranging from 2.02–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with three equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–F bond distances ranging from 1.95–1.99 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF4 tetrahedra and edges with two equivalent LiF6 octahedra. There is two shorter (1.93 Å) and four longer (1.97 Å) Fe–F bond length. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted corner-sharing FLi3Fe tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the ninth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776627
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3FeF6; F-Fe-Li
OSTI Identifier:
1304334
DOI:
10.17188/1304334

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3FeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304334.
Persson, Kristin, & Project, Materials. Materials Data on Li3FeF6 by Materials Project. United States. doi:10.17188/1304334.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3FeF6 by Materials Project". United States. doi:10.17188/1304334. https://www.osti.gov/servlets/purl/1304334. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304334,
title = {Materials Data on Li3FeF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3FeF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra, corners with four FeF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–F bond distances ranging from 1.88–1.92 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 1.93–2.48 Å. In the third 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 1.94–2.54 Å. In the fourth 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 1.89–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–F bond distances ranging from 2.02–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with three equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–F bond distances ranging from 1.95–1.99 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF4 tetrahedra and edges with two equivalent LiF6 octahedra. There is two shorter (1.93 Å) and four longer (1.97 Å) Fe–F bond length. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted corner-sharing FLi3Fe tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the ninth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe tetrahedra.},
doi = {10.17188/1304334},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: