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Title: Materials Data on Li6CuO4 by Materials Project

Abstract

Li6CuO4 crystallizes in the orthorhombic Aea2 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 distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.08 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra,more » corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.09 Å) Li–O bond lengths. Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four LiO4 tetrahedra. All Cu–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cu pentagonal bipyramids. In the second O2- site, O2- is bonded to six Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cu pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-752512
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; Li6CuO4; Cu-Li-O
OSTI Identifier:
1272809
DOI:
10.17188/1272809

Citation Formats

The Materials Project. Materials Data on Li6CuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272809.
The Materials Project. Materials Data on Li6CuO4 by Materials Project. United States. doi:10.17188/1272809.
The Materials Project. 2020. "Materials Data on Li6CuO4 by Materials Project". United States. doi:10.17188/1272809. https://www.osti.gov/servlets/purl/1272809. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1272809,
title = {Materials Data on Li6CuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6CuO4 crystallizes in the orthorhombic Aea2 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 distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.08 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.09 Å) Li–O bond lengths. Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four LiO4 tetrahedra. All Cu–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cu pentagonal bipyramids. In the second O2- site, O2- is bonded to six Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cu pentagonal bipyramids.},
doi = {10.17188/1272809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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