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Title: Materials Data on Li3Mg by Materials Project

Abstract

Li3Mg crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with eight equivalent MgLi10Mg2 cuboctahedra, and faces with twelve LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.08 Å. Both Li–Mg bond lengths are 3.05 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with eight equivalent MgLi10Mg2 cuboctahedra, edges with ten LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.08 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.05 Å. In the third Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eight equivalent MgLi10Mg2 cuboctahedra, corners with ten equivalent LiLi8Mg4 cuboctahedra, edges with four equivalent MgLi10Mg2more » cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.08 Å. There are two shorter (3.03 Å) and two longer (3.06 Å) Li–Mg bond lengths. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with eight equivalent LiLi8Mg4 cuboctahedra, corners with ten equivalent MgLi10Mg2 cuboctahedra, edges with two equivalent MgLi10Mg2 cuboctahedra, edges with sixteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-976139
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3Mg; Li-Mg
OSTI Identifier:
1314986
DOI:
https://doi.org/10.17188/1314986

Citation Formats

The Materials Project. Materials Data on Li3Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314986.
The Materials Project. Materials Data on Li3Mg by Materials Project. United States. doi:https://doi.org/10.17188/1314986
The Materials Project. 2020. "Materials Data on Li3Mg by Materials Project". United States. doi:https://doi.org/10.17188/1314986. https://www.osti.gov/servlets/purl/1314986. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1314986,
title = {Materials Data on Li3Mg by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Mg crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with eight equivalent MgLi10Mg2 cuboctahedra, and faces with twelve LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.08 Å. Both Li–Mg bond lengths are 3.05 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with eight equivalent MgLi10Mg2 cuboctahedra, edges with ten LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.08 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.05 Å. In the third Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eight equivalent MgLi10Mg2 cuboctahedra, corners with ten equivalent LiLi8Mg4 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.08 Å. There are two shorter (3.03 Å) and two longer (3.06 Å) Li–Mg bond lengths. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with eight equivalent LiLi8Mg4 cuboctahedra, corners with ten equivalent MgLi10Mg2 cuboctahedra, edges with two equivalent MgLi10Mg2 cuboctahedra, edges with sixteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å.},
doi = {10.17188/1314986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}