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Title: Materials Data on Li5Mn(CO3)4 by Materials Project

Abstract

Li5Mn(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.62 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 2.08–2.49 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in amore » trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.35 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Mn3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-765023
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; Li5Mn(CO3)4; C-Li-Mn-O
OSTI Identifier:
1295575
DOI:
10.17188/1295575

Citation Formats

The Materials Project. Materials Data on Li5Mn(CO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295575.
The Materials Project. Materials Data on Li5Mn(CO3)4 by Materials Project. United States. doi:10.17188/1295575.
The Materials Project. 2020. "Materials Data on Li5Mn(CO3)4 by Materials Project". United States. doi:10.17188/1295575. https://www.osti.gov/servlets/purl/1295575. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1295575,
title = {Materials Data on Li5Mn(CO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5Mn(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.62 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 2.08–2.49 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.35 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Mn3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom.},
doi = {10.17188/1295575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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