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Title: Materials Data on Li2Cr4O13 by Materials Project

Abstract

Li2Cr4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.97–2.76 Å. In the second Li1+ site, Li1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.43 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 1.97–2.80 Å. There are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.00 Å. In the second Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–2.18 Å. In the third Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.01 Å. In the fourth Cr6+ site, Cr6+ ismore » bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–2.08 Å. In the fifth Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–1.99 Å. In the sixth Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–2.29 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cr6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom.« less

Publication Date:
Other Number(s):
mp-772568
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:
1301346
DOI:
10.17188/1301346

Citation Formats

The Materials Project. Materials Data on Li2Cr4O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301346.
The Materials Project. Materials Data on Li2Cr4O13 by Materials Project. United States. doi:10.17188/1301346.
The Materials Project. 2020. "Materials Data on Li2Cr4O13 by Materials Project". United States. doi:10.17188/1301346. https://www.osti.gov/servlets/purl/1301346. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301346,
title = {Materials Data on Li2Cr4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cr4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.97–2.76 Å. In the second Li1+ site, Li1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.43 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 1.97–2.80 Å. There are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.00 Å. In the second Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–2.18 Å. In the third Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.01 Å. In the fourth Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–2.08 Å. In the fifth Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–1.99 Å. In the sixth Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–2.29 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cr6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom.},
doi = {10.17188/1301346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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