skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li5Co3O8 by Materials Project

Abstract

Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.07 Å) and two longer (2.13 Å) Li–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to sixmore » O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.00 Å) and two longer (2.08 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.« less

Publication Date:
Other Number(s):
mp-1174225
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; Li5Co3O8; Co-Li-O
OSTI Identifier:
1707584
DOI:
https://doi.org/10.17188/1707584

Citation Formats

The Materials Project. Materials Data on Li5Co3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707584.
The Materials Project. Materials Data on Li5Co3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1707584
The Materials Project. 2020. "Materials Data on Li5Co3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1707584. https://www.osti.gov/servlets/purl/1707584. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1707584,
title = {Materials Data on Li5Co3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.07 Å) and two longer (2.13 Å) Li–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.00 Å) and two longer (2.08 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1707584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}