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Title: Materials Data on Li4Cu2Si3O10 by Materials Project

Abstract

Li4Cu2Si3O10 crystallizes in the monoclinic C2/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 LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.10 Å. In the second Li1+ site, Li1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and corners with four equivalent CuO5 trigonal bipyramids.more » There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-757514
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; Li4Cu2Si3O10; Cu-Li-O-Si
OSTI Identifier:
1290827
DOI:
10.17188/1290827

Citation Formats

The Materials Project. Materials Data on Li4Cu2Si3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290827.
The Materials Project. Materials Data on Li4Cu2Si3O10 by Materials Project. United States. doi:10.17188/1290827.
The Materials Project. 2020. "Materials Data on Li4Cu2Si3O10 by Materials Project". United States. doi:10.17188/1290827. https://www.osti.gov/servlets/purl/1290827. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290827,
title = {Materials Data on Li4Cu2Si3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Cu2Si3O10 crystallizes in the monoclinic C2/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 LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.10 Å. In the second Li1+ site, Li1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and corners with four equivalent CuO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one Si4+ atom.},
doi = {10.17188/1290827},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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