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Title: Materials Data on Li4CuSi2O7 by Materials Project

Abstract

Li4CuSi2O7 is Stannite-like structured and crystallizes in the monoclinic C2 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 a cornercorner with one CuO4 tetrahedra, corners with five equivalent SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, and corners with nine LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.72more » Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Si4+ atoms to form corner-sharing OLi2Si2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-756422
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; Li4CuSi2O7; Cu-Li-O-Si
OSTI Identifier:
1290503
DOI:
10.17188/1290503

Citation Formats

The Materials Project. Materials Data on Li4CuSi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290503.
The Materials Project. Materials Data on Li4CuSi2O7 by Materials Project. United States. doi:10.17188/1290503.
The Materials Project. 2020. "Materials Data on Li4CuSi2O7 by Materials Project". United States. doi:10.17188/1290503. https://www.osti.gov/servlets/purl/1290503. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1290503,
title = {Materials Data on Li4CuSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4CuSi2O7 is Stannite-like structured and crystallizes in the monoclinic C2 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 a cornercorner with one CuO4 tetrahedra, corners with five equivalent SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, and corners with nine LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Si4+ atoms to form corner-sharing OLi2Si2 tetrahedra.},
doi = {10.17188/1290503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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