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Title: Materials Data on Li3Mn(CO3)4 by Materials Project

Abstract

Li3Mn(CO3)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids and a faceface with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalentmore » MnO5 trigonal bipyramids and a faceface with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.13–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.65 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 pentagonal pyramids that share an edgeedge with one LiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. In the second Mn7+ site, Mn7+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 76°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. There are eight inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ 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. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. In the third C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the fourth C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.31 Å) C–O bond length. In the fifth C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.30 Å. In the sixth C+3.50+ site, C+3.50+ 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. In the seventh C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the eighth C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.35 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one C+3.50+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C+3.50+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one C+3.50+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C+3.50+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C+3.50+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one C+3.50+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C+3.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C+3.50+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn7+, and one C+3.50+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C+3.50+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C+3.50+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+ and one C+3.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C+3.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-763604
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3Mn(CO3)4; C-Li-Mn-O
OSTI Identifier:
1293699
DOI:
https://doi.org/10.17188/1293699

Citation Formats

The Materials Project. Materials Data on Li3Mn(CO3)4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1293699.
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The Materials Project. Materials Data on Li3Mn(CO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1293699
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The Materials Project. 2017. "Materials Data on Li3Mn(CO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1293699. https://www.osti.gov/servlets/purl/1293699. Pub date:Tue Jul 18 00:00:00 EDT 2017
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@article{osti_1293699,
title = {Materials Data on Li3Mn(CO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Mn(CO3)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids and a faceface with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO5 trigonal bipyramids and a faceface with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.13–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.65 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 pentagonal pyramids that share an edgeedge with one LiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. In the second Mn7+ site, Mn7+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 76°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. There are eight inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ 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. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. In the third C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the fourth C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.31 Å) C–O bond length. In the fifth C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.30 Å. In the sixth C+3.50+ site, C+3.50+ 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. In the seventh C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the eighth C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.35 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one C+3.50+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C+3.50+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one C+3.50+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C+3.50+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C+3.50+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one C+3.50+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C+3.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C+3.50+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn7+, and one C+3.50+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C+3.50+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C+3.50+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn7+, and one C+3.50+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+ and one C+3.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C+3.50+ atom.},
doi = {10.17188/1293699},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 18 00:00:00 EDT 2017},
month = {Tue Jul 18 00:00:00 EDT 2017}
}
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DOI: https://doi.org/10.17188/1293699
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