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Title: Materials Data on Li4CO4 by Materials Project

Abstract

Li4CO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the third 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 1.99–2.52 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.38–1.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to five Li1+ and one C4+ atom to form OLi5C octahedra that share corners with two equivalent OLi5C octahedra, corners with three equivalent OLi4C trigonal bipyramids, and edges with two equivalent OLi4C trigonal bipyramids. The corner-sharing octahedral tilt angles are 26°. Inmore » the third O2- site, O2- is bonded to four Li1+ and one C4+ atom to form distorted OLi4C trigonal bipyramids that share corners with three equivalent OLi5C octahedra, corners with two equivalent OLi4C trigonal bipyramids, and edges with two equivalent OLi5C octahedra. The corner-sharing octahedra tilt angles range from 35–63°.« less

Publication Date:
Other Number(s):
mp-555320
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:
1268753
DOI:
10.17188/1268753

Citation Formats

The Materials Project. Materials Data on Li4CO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1268753.
The Materials Project. Materials Data on Li4CO4 by Materials Project. United States. doi:10.17188/1268753.
The Materials Project. 2017. "Materials Data on Li4CO4 by Materials Project". United States. doi:10.17188/1268753. https://www.osti.gov/servlets/purl/1268753. Pub date:Mon Jul 24 00:00:00 EDT 2017
@article{osti_1268753,
title = {Materials Data on Li4CO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4CO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the third 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 1.99–2.52 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.38–1.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to five Li1+ and one C4+ atom to form OLi5C octahedra that share corners with two equivalent OLi5C octahedra, corners with three equivalent OLi4C trigonal bipyramids, and edges with two equivalent OLi4C trigonal bipyramids. The corner-sharing octahedral tilt angles are 26°. In the third O2- site, O2- is bonded to four Li1+ and one C4+ atom to form distorted OLi4C trigonal bipyramids that share corners with three equivalent OLi5C octahedra, corners with two equivalent OLi4C trigonal bipyramids, and edges with two equivalent OLi5C octahedra. The corner-sharing octahedra tilt angles range from 35–63°.},
doi = {10.17188/1268753},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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