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Title: Materials Data on LiCu2(CO3)2 by Materials Project

Abstract

LiCu2(CO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.42 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. 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 (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-760546
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; LiCu2(CO3)2; C-Cu-Li-O
OSTI Identifier:
1291667
DOI:
10.17188/1291667

Citation Formats

The Materials Project. Materials Data on LiCu2(CO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291667.
The Materials Project. Materials Data on LiCu2(CO3)2 by Materials Project. United States. doi:10.17188/1291667.
The Materials Project. 2020. "Materials Data on LiCu2(CO3)2 by Materials Project". United States. doi:10.17188/1291667. https://www.osti.gov/servlets/purl/1291667. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1291667,
title = {Materials Data on LiCu2(CO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu2(CO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.42 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. 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 (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom.},
doi = {10.17188/1291667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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