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Title: Materials Data on Li4CO4 by Materials Project

Abstract

Li4CO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent CO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with four equivalent LiO4 trigonal pyramids. There are a spread of C–O bond distances ranging from 1.39–1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the secondmore » O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-645317
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; Li4CO4; C-Li-O
OSTI Identifier:
1280532
DOI:
10.17188/1280532

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li4CO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280532.
Persson, Kristin, & Project, Materials. Materials Data on Li4CO4 by Materials Project. United States. doi:10.17188/1280532.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li4CO4 by Materials Project". United States. doi:10.17188/1280532. https://www.osti.gov/servlets/purl/1280532. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280532,
title = {Materials Data on Li4CO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li4CO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent CO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with four equivalent LiO4 trigonal pyramids. There are a spread of C–O bond distances ranging from 1.39–1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one C4+ atom.},
doi = {10.17188/1280532},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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