U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2FeO2F by Materials Project
Abstract
Li2FeO2F is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. There are one shorter (2.13 Å) and one longer (2.16 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. There are one shorter (2.19 Å) and one longer (2.22 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share cornersmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-850404
- 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; Li2FeO2F; F-Fe-Li-O
- OSTI Identifier:
- 1308672
- DOI:
- https://doi.org/10.17188/1308672
Citation Formats
The Materials Project. Materials Data on Li2FeO2F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308672.
The Materials Project. Materials Data on Li2FeO2F by Materials Project. United States. doi:https://doi.org/10.17188/1308672
The Materials Project. 2020.
"Materials Data on Li2FeO2F by Materials Project". United States. doi:https://doi.org/10.17188/1308672. https://www.osti.gov/servlets/purl/1308672. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308672,
title = {Materials Data on Li2FeO2F by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeO2F is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. There are one shorter (2.13 Å) and one longer (2.16 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. There are one shorter (2.19 Å) and one longer (2.22 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six LiO4F2 octahedra, edges with three equivalent FeO2F4 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. Both Li–O bond lengths are 2.06 Å. There are two shorter (2.12 Å) and two longer (2.13 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. Both Li–F bond lengths are 2.12 Å. In the fifth Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six LiO4F2 octahedra, edges with three equivalent FeO2F4 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Li–O bond lengths are 2.10 Å. There are two shorter (2.05 Å) and two longer (2.17 Å) Li–F bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six LiO4F2 octahedra and edges with twelve LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. Both Fe–O bond lengths are 1.86 Å. There are two shorter (2.08 Å) and two longer (2.19 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are four shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with two FLi5Fe octahedra, and edges with ten OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form OLi5Fe octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with four OLi3Fe3 octahedra, and edges with eight FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with two FLi5Fe octahedra, and edges with ten OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with two FLi5Fe octahedra, and edges with ten OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Fe3+ atom to form FLi5Fe octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with five FLi5Fe octahedra, and edges with seven OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the second F1- site, F1- is bonded to five Li1+ and one Fe3+ atom to form FLi5Fe octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with five FLi5Fe octahedra, and edges with seven OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.},
doi = {10.17188/1308672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
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