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Title: Materials Data on Li9Mn2Co5O16 by Materials Project

Abstract

Li9Mn2Co5O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Mn+4.50+, one Co+2.80+, and four O2- atoms. The Li–Mn bond length is 2.19 Å. The Li–Co bond length is 2.20 Å. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Co+2.80+ and six O2- atoms. There are one shorter (2.18 Å) and one longer (2.20 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 1.85–2.54 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Co+2.80+ and three O2- atoms. There are one shorter (2.18 Å) and one longer (2.23 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Mn+4.50+ and four O2- atoms. The Li–Mn bond length is 2.25 Å. There are one shorter (2.07 Å) and three longer (2.14 Å) Li–O bond lengths. In the fifth Li1+ site,more » Li1+ is bonded in a 3-coordinate geometry to one Co+2.80+ and three O2- atoms. The Li–Co bond length is 2.19 Å. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the sixth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Co+2.80+ and six O2- atoms. There are one shorter (2.18 Å) and one longer (2.21 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.49 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Co+2.80+ and four O2- atoms. The Li–Co bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Co+2.80+ and two O2- atoms. The Li–Co bond length is 2.20 Å. There are one shorter (1.91 Å) and one longer (2.10 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.39 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.34 Å. In the second Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.87–2.34 Å. In the third Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.37 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.36 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded in a distorted hexagonal bipyramidal geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.36 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Co+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+4.50+, and one Co+2.80+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Co+2.80+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and two Co+2.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Co+2.80+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and two Co+2.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Co+2.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Mn+4.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1175969
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; Li9Mn2Co5O16; Co-Li-Mn-O
OSTI Identifier:
1759425
DOI:
https://doi.org/10.17188/1759425

Citation Formats

The Materials Project. Materials Data on Li9Mn2Co5O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759425.
The Materials Project. Materials Data on Li9Mn2Co5O16 by Materials Project. United States. doi:https://doi.org/10.17188/1759425
The Materials Project. 2020. "Materials Data on Li9Mn2Co5O16 by Materials Project". United States. doi:https://doi.org/10.17188/1759425. https://www.osti.gov/servlets/purl/1759425. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759425,
title = {Materials Data on Li9Mn2Co5O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Li9Mn2Co5O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Mn+4.50+, one Co+2.80+, and four O2- atoms. The Li–Mn bond length is 2.19 Å. The Li–Co bond length is 2.20 Å. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Co+2.80+ and six O2- atoms. There are one shorter (2.18 Å) and one longer (2.20 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 1.85–2.54 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Co+2.80+ and three O2- atoms. There are one shorter (2.18 Å) and one longer (2.23 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Mn+4.50+ and four O2- atoms. The Li–Mn bond length is 2.25 Å. There are one shorter (2.07 Å) and three longer (2.14 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Co+2.80+ and three O2- atoms. The Li–Co bond length is 2.19 Å. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the sixth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Co+2.80+ and six O2- atoms. There are one shorter (2.18 Å) and one longer (2.21 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.49 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Co+2.80+ and four O2- atoms. The Li–Co bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Co+2.80+ and two O2- atoms. The Li–Co bond length is 2.20 Å. There are one shorter (1.91 Å) and one longer (2.10 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.39 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.34 Å. In the second Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.87–2.34 Å. In the third Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.37 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.36 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded in a distorted hexagonal bipyramidal geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.36 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Co+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+4.50+, and one Co+2.80+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Co+2.80+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and two Co+2.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Co+2.80+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and two Co+2.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Co+2.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Mn+4.50+ atoms.},
doi = {10.17188/1759425},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}