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Title: Materials Data on LiFe2OF5 by Materials Project

Abstract

LiFe2OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six FeOF5 octahedra and edges with three FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are one shorter (2.06 Å) and one longer (2.07 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.06–2.09 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeOF5 octahedra and edges with three FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–F bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six FeOF5 octahedra and edges with three FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.02–2.08 Å. There aremore » six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four LiO2F4 octahedra, corners with six FeOF5 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. The Fe–O bond length is 1.85 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeOF5 octahedra, and edges with two LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. The Fe–O bond length is 1.88 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four LiO2F4 octahedra, corners with six FeOF5 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeOF5 octahedra, and edges with two LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeOF5 octahedra, and edges with two LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. The Fe–O bond length is 1.87 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four LiO2F4 octahedra, corners with six FeOF5 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. The Fe–O bond length is 1.87 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-850961
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; LiFe2OF5; F-Fe-Li-O
OSTI Identifier:
1308865
DOI:
https://doi.org/10.17188/1308865

Citation Formats

The Materials Project. Materials Data on LiFe2OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308865.
The Materials Project. Materials Data on LiFe2OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1308865
The Materials Project. 2020. "Materials Data on LiFe2OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1308865. https://www.osti.gov/servlets/purl/1308865. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1308865,
title = {Materials Data on LiFe2OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six FeOF5 octahedra and edges with three FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are one shorter (2.06 Å) and one longer (2.07 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.06–2.09 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeOF5 octahedra and edges with three FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–F bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six FeOF5 octahedra and edges with three FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.02–2.08 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four LiO2F4 octahedra, corners with six FeOF5 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. The Fe–O bond length is 1.85 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeOF5 octahedra, and edges with two LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. The Fe–O bond length is 1.88 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four LiO2F4 octahedra, corners with six FeOF5 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeOF5 octahedra, and edges with two LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeOF5 octahedra, and edges with two LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. The Fe–O bond length is 1.87 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four LiO2F4 octahedra, corners with six FeOF5 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. The Fe–O bond length is 1.87 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms.},
doi = {10.17188/1308865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}