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Title: Materials Data on Li2Fe4OF8 by Materials Project

Abstract

Li2Fe4OF8 is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeOF5 octahedra, corners with three equivalent FeOF5 pentagonal pyramids, and edges with three equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.99–2.45 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeF6 octahedra, corners with three equivalent FeOF5 pentagonal pyramids, and a faceface with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.30 Å. In the secondmore » Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeF6 octahedra, edges with three equivalent FeOF5 pentagonal pyramids, and a faceface with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.33 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeOF5 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one FeOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Fe–F bond distances ranging from 2.04–2.21 Å. In the fourth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form distorted FeOF5 pentagonal pyramids that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeOF5 octahedra, edges with three equivalent FeOF5 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.35 Å. O2- is bonded to one Li1+ and three Fe2+ atoms to form distorted OLiFe3 trigonal pyramids that share edges with two FLi2Fe2 trigonal pyramids. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share an edgeedge with one OLiFe3 trigonal pyramid and an edgeedge with one FLi2Fe2 trigonal pyramid. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the seventh F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share an edgeedge with one OLiFe3 trigonal pyramid and an edgeedge with one FLiFe3 trigonal pyramid. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-849951
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; Li2Fe4OF8; F-Fe-Li-O
OSTI Identifier:
1308429
DOI:
https://doi.org/10.17188/1308429

Citation Formats

The Materials Project. Materials Data on Li2Fe4OF8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308429.
The Materials Project. Materials Data on Li2Fe4OF8 by Materials Project. United States. doi:https://doi.org/10.17188/1308429
The Materials Project. 2020. "Materials Data on Li2Fe4OF8 by Materials Project". United States. doi:https://doi.org/10.17188/1308429. https://www.osti.gov/servlets/purl/1308429. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1308429,
title = {Materials Data on Li2Fe4OF8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe4OF8 is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeOF5 octahedra, corners with three equivalent FeOF5 pentagonal pyramids, and edges with three equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.99–2.45 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeF6 octahedra, corners with three equivalent FeOF5 pentagonal pyramids, and a faceface with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.30 Å. In the second Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeF6 octahedra, edges with three equivalent FeOF5 pentagonal pyramids, and a faceface with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.33 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeOF5 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one FeOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Fe–F bond distances ranging from 2.04–2.21 Å. In the fourth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form distorted FeOF5 pentagonal pyramids that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeOF5 octahedra, edges with three equivalent FeOF5 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.35 Å. O2- is bonded to one Li1+ and three Fe2+ atoms to form distorted OLiFe3 trigonal pyramids that share edges with two FLi2Fe2 trigonal pyramids. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share an edgeedge with one OLiFe3 trigonal pyramid and an edgeedge with one FLi2Fe2 trigonal pyramid. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the seventh F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share an edgeedge with one OLiFe3 trigonal pyramid and an edgeedge with one FLiFe3 trigonal pyramid. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms.},
doi = {10.17188/1308429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}