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Title: Materials Data on Li2Cu3(CO3)3 by Materials Project

Abstract

Li2Cu3(CO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six CuO5 trigonal bipyramids. There is two shorter (1.96 Å) and two longer (1.97 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form distorted CuO5more » trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.14–2.16 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.07–2.22 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.08–2.21 Å. There are five 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 (1.32 Å) C–O bond length. In the second 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 1.28–1.32 Å. 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 1.29–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fifth 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 1.29–1.31 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.33+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+1.33+ and one C4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Cu+1.33+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.33+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.33+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.33+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-758178
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; Li2Cu3(CO3)3; C-Cu-Li-O
OSTI Identifier:
1291009
DOI:
https://doi.org/10.17188/1291009

Citation Formats

The Materials Project. Materials Data on Li2Cu3(CO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291009.
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The Materials Project. Materials Data on Li2Cu3(CO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1291009
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The Materials Project. 2020. "Materials Data on Li2Cu3(CO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1291009. https://www.osti.gov/servlets/purl/1291009. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1291009,
title = {Materials Data on Li2Cu3(CO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cu3(CO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six CuO5 trigonal bipyramids. There is two shorter (1.96 Å) and two longer (1.97 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.14–2.16 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.07–2.22 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.08–2.21 Å. There are five 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 (1.32 Å) C–O bond length. In the second 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 1.28–1.32 Å. 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 1.29–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fifth 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 1.29–1.31 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.33+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+1.33+ and one C4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Cu+1.33+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.33+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.33+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.33+ and one C4+ atom.},
doi = {10.17188/1291009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1291009
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