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Title: Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.12–2.70 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Li–F bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.09–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.09–2.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded inmore » a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of edge and corner-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of edge and corner-sharing FLi2Fe2 tetrahedra. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-777672
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; LiFeF3; F-Fe-Li
OSTI Identifier:
1305224
DOI:
10.17188/1305224

Citation Formats

The Materials Project. Materials Data on LiFeF3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1305224.
The Materials Project. Materials Data on LiFeF3 by Materials Project. United States. doi:10.17188/1305224.
The Materials Project. 2014. "Materials Data on LiFeF3 by Materials Project". United States. doi:10.17188/1305224. https://www.osti.gov/servlets/purl/1305224. Pub date:Sun May 11 00:00:00 EDT 2014
@article{osti_1305224,
title = {Materials Data on LiFeF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.12–2.70 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Li–F bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.09–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.09–2.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of edge and corner-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of edge and corner-sharing FLi2Fe2 tetrahedra. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1305224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}

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