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Title: Materials Data on Li2Cr4O13 by Materials Project

Abstract

Li2Cr4O13 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Li2Cr4O13 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth O2- site, O2-more » is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom.« less

Publication Date:
Other Number(s):
mp-773197
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; Li2Cr4O13; Cr-Li-O
OSTI Identifier:
1301653
DOI:
10.17188/1301653

Citation Formats

The Materials Project. Materials Data on Li2Cr4O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301653.
The Materials Project. Materials Data on Li2Cr4O13 by Materials Project. United States. doi:10.17188/1301653.
The Materials Project. 2020. "Materials Data on Li2Cr4O13 by Materials Project". United States. doi:10.17188/1301653. https://www.osti.gov/servlets/purl/1301653. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1301653,
title = {Materials Data on Li2Cr4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cr4O13 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Li2Cr4O13 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom.},
doi = {10.17188/1301653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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