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Title: Materials Data on Li2CuCO4 by Materials Project

Abstract

Li2CuCO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.22 Å. Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.97 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted OLi3C tetrahedra that share corners with three OLi3C tetrahedra and an edgeedge with one OLi2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the third O2- site, O2-more » is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded to two Li1+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OLi2Cu2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-757660
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; Li2CuCO4; C-Cu-Li-O
OSTI Identifier:
1290860
DOI:
https://doi.org/10.17188/1290860

Citation Formats

The Materials Project. Materials Data on Li2CuCO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290860.
The Materials Project. Materials Data on Li2CuCO4 by Materials Project. United States. doi:https://doi.org/10.17188/1290860
The Materials Project. 2020. "Materials Data on Li2CuCO4 by Materials Project". United States. doi:https://doi.org/10.17188/1290860. https://www.osti.gov/servlets/purl/1290860. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1290860,
title = {Materials Data on Li2CuCO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuCO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.22 Å. Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.97 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted OLi3C tetrahedra that share corners with three OLi3C tetrahedra and an edgeedge with one OLi2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded to two Li1+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OLi2Cu2 tetrahedra.},
doi = {10.17188/1290860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}