U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFe2C2O7 by Materials Project
Abstract
LiFe2C2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.28 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.66 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Fe+2.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonalmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763615
- 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; LiFe2C2O7; C-Fe-Li-O
- OSTI Identifier:
- 1293709
- DOI:
- https://doi.org/10.17188/1293709
Citation Formats
The Materials Project. Materials Data on LiFe2C2O7 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1293709.
The Materials Project. Materials Data on LiFe2C2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1293709
The Materials Project. 2017.
"Materials Data on LiFe2C2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1293709. https://www.osti.gov/servlets/purl/1293709. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1293709,
title = {Materials Data on LiFe2C2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2C2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.28 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.66 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Fe+2.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe+2.50+ and one C4+ atom.},
doi = {10.17188/1293709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}