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Title: Materials Data on Li4CrO5 by Materials Project

Abstract

Li4CrO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.52 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 10-coordinate geometry to two equivalent Cr6+ and eight O2- atoms. Both Li–Cr bond lengths are 2.14 Å. There are a spread of Li–O bond distances ranging from 2.13–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. Cr6+ is bonded in a 1-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–2.26 Å. Theremore » are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ atoms.« less

Publication Date:
Other Number(s):
mp-772571
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; Li4CrO5; Cr-Li-O
OSTI Identifier:
1301349
DOI:
10.17188/1301349

Citation Formats

The Materials Project. Materials Data on Li4CrO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1301349.
The Materials Project. Materials Data on Li4CrO5 by Materials Project. United States. doi:10.17188/1301349.
The Materials Project. 2019. "Materials Data on Li4CrO5 by Materials Project". United States. doi:10.17188/1301349. https://www.osti.gov/servlets/purl/1301349. Pub date:Sat Nov 16 00:00:00 EST 2019
@article{osti_1301349,
title = {Materials Data on Li4CrO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4CrO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.52 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 10-coordinate geometry to two equivalent Cr6+ and eight O2- atoms. Both Li–Cr bond lengths are 2.14 Å. There are a spread of Li–O bond distances ranging from 2.13–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. Cr6+ is bonded in a 1-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ atoms.},
doi = {10.17188/1301349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}

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