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Title: Materials Data on Li2Cr3CoO8 by Materials Project

Abstract

Li2Cr3CoO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. All Li–O bond lengths are 2.17 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CoO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.92 Å) and four longer (1.96 Å) Cr–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share edges withmore » four equivalent LiO6 octahedra and edges with six CrO6 octahedra. All Co–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr4+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with five equivalent OLi2Cr2Co square pyramids and edges with four equivalent OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Co2+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr4+ atoms to form OLi2Cr3 square pyramids that share corners with five equivalent OLi2Cr3 square pyramids and edges with four equivalent OLi2Cr2Co square pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-763336
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; Li2Cr3CoO8; Co-Cr-Li-O
OSTI Identifier:
1293419
DOI:
10.17188/1293419

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2Cr3CoO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293419.
Persson, Kristin, & Project, Materials. Materials Data on Li2Cr3CoO8 by Materials Project. United States. doi:10.17188/1293419.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2Cr3CoO8 by Materials Project". United States. doi:10.17188/1293419. https://www.osti.gov/servlets/purl/1293419. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1293419,
title = {Materials Data on Li2Cr3CoO8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2Cr3CoO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. All Li–O bond lengths are 2.17 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CoO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.92 Å) and four longer (1.96 Å) Cr–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CrO6 octahedra. All Co–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr4+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with five equivalent OLi2Cr2Co square pyramids and edges with four equivalent OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Co2+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr4+ atoms to form OLi2Cr3 square pyramids that share corners with five equivalent OLi2Cr3 square pyramids and edges with four equivalent OLi2Cr2Co square pyramids.},
doi = {10.17188/1293419},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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