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Title: Materials Data on Li2MgSi by Materials Project

Abstract

Li2MgSi crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one Li7(MgSi)4 framework. In the Li7(MgSi)4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Si4- atoms to form distorted LiSi4 tetrahedra that share corners with six equivalent MgSi4 tetrahedra, corners with ten equivalent LiSi4 tetrahedra, edges with three equivalent LiSi4 tetrahedra, and edges with three equivalent MgSi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Si4- atom. The Li–Si bond length is 2.78 Å. Mg2+ is bonded to four Si4- atoms to form MgSi4 tetrahedra that share corners with six equivalent LiSi4 tetrahedra, corners with ten equivalent MgSi4 tetrahedra, edges with three equivalent LiSi4 tetrahedra, and edges with three equivalent MgSi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Mg–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Mg2+ atoms. In the second Si4- site, Si4- is bonded in amore » body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to fourteen Li1+ atoms.« less

Publication Date:
Other Number(s):
mp-569174
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; Li2MgSi; Li-Mg-Si
OSTI Identifier:
1274968
DOI:
10.17188/1274968

Citation Formats

The Materials Project. Materials Data on Li2MgSi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274968.
The Materials Project. Materials Data on Li2MgSi by Materials Project. United States. doi:10.17188/1274968.
The Materials Project. 2020. "Materials Data on Li2MgSi by Materials Project". United States. doi:10.17188/1274968. https://www.osti.gov/servlets/purl/1274968. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1274968,
title = {Materials Data on Li2MgSi by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MgSi crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one Li7(MgSi)4 framework. In the Li7(MgSi)4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Si4- atoms to form distorted LiSi4 tetrahedra that share corners with six equivalent MgSi4 tetrahedra, corners with ten equivalent LiSi4 tetrahedra, edges with three equivalent LiSi4 tetrahedra, and edges with three equivalent MgSi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Si4- atom. The Li–Si bond length is 2.78 Å. Mg2+ is bonded to four Si4- atoms to form MgSi4 tetrahedra that share corners with six equivalent LiSi4 tetrahedra, corners with ten equivalent MgSi4 tetrahedra, edges with three equivalent LiSi4 tetrahedra, and edges with three equivalent MgSi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Mg–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Mg2+ atoms. In the second Si4- site, Si4- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to fourteen Li1+ atoms.},
doi = {10.17188/1274968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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