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Title: Materials Data on LiFe2(CO3)4 by Materials Project

Abstract

LiFe2(CO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the second Fe site, Fe is bonded in a pentagonal pyramidal geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fourth C site,more » C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the third O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Fe and one C atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-763371
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)4; C-Fe-Li-O
OSTI Identifier:
1293453
DOI:
https://doi.org/10.17188/1293453

Citation Formats

The Materials Project. Materials Data on LiFe2(CO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293453.
The Materials Project. Materials Data on LiFe2(CO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1293453
The Materials Project. 2020. "Materials Data on LiFe2(CO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1293453. https://www.osti.gov/servlets/purl/1293453. Pub date:Wed Jun 03 00:00:00 EDT 2020
@article{osti_1293453,
title = {Materials Data on LiFe2(CO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2(CO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the second Fe site, Fe is bonded in a pentagonal pyramidal geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the third O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Fe and one C atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom.},
doi = {10.17188/1293453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}