Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on LiFe2(CO3)3 by Materials Project

Abstract

LiFe2(CO3)3 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 rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.70 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.18–2.67 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra.more » The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. There are six 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 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the fourth 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 1.26–1.34 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the sixth 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 1.26–1.33 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Fe+2.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.50+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.50+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1176763
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; LiFe2(CO3)3; C-Fe-Li-O
OSTI Identifier:
1746775
DOI:
https://doi.org/10.17188/1746775

Citation Formats

The Materials Project. Materials Data on LiFe2(CO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746775.
Copy to clipboard
The Materials Project. Materials Data on LiFe2(CO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1746775
Copy to clipboard
The Materials Project. 2020. "Materials Data on LiFe2(CO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1746775. https://www.osti.gov/servlets/purl/1746775. Pub date:Sat May 02 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1746775,
title = {Materials Data on LiFe2(CO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2(CO3)3 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 rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.70 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.18–2.67 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. There are six 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 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the fourth 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 1.26–1.34 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the sixth 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 1.26–1.33 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Fe+2.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.50+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.50+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom.},
doi = {10.17188/1746775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1746775
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: