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Title: Materials Data on LiMn2(CO3)4 by Materials Project

Abstract

LiMn2(CO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.48 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.47 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a pentagonal pyramidal geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.02 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 is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 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 1.25–1.33 Å. In the fourth C4+ site,more » C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.50+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+3.50+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-763560
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; LiMn2(CO3)4; C-Li-Mn-O
OSTI Identifier:
1293638
DOI:
https://doi.org/10.17188/1293638

Citation Formats

The Materials Project. Materials Data on LiMn2(CO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293638.
The Materials Project. Materials Data on LiMn2(CO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1293638
The Materials Project. 2020. "Materials Data on LiMn2(CO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1293638. https://www.osti.gov/servlets/purl/1293638. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1293638,
title = {Materials Data on LiMn2(CO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2(CO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.48 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.47 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a pentagonal pyramidal geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.02 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 is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 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 1.25–1.33 Å. In the fourth 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 1.26–1.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.50+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+3.50+, and one C4+ atom.},
doi = {10.17188/1293638},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}