DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiMg2 by Materials Project

Abstract

LiMg2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to three equivalent Li and nine Mg atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with nine equivalent LiLi3Mg9 cuboctahedra, corners with nine equivalent MgLi6Mg6 cuboctahedra, edges with six equivalent LiLi3Mg9 cuboctahedra, edges with twelve MgLi4Mg8 cuboctahedra, faces with five equivalent LiLi3Mg9 cuboctahedra, and faces with fifteen MgLi4Mg8 cuboctahedra. All Li–Li bond lengths are 3.16 Å. There are six shorter (3.08 Å) and three longer (3.16 Å) Li–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi3Mg9 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi3Mg9 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi3Mg9 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi3Mg9more » cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to six equivalent Li and six Mg atoms to form MgLi6Mg6 cuboctahedra that share corners with eighteen equivalent LiLi3Mg9 cuboctahedra, edges with eighteen MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi3Mg9 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1094156
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; LiMg2; Li-Mg
OSTI Identifier:
1682826
DOI:
https://doi.org/10.17188/1682826

Citation Formats

The Materials Project. Materials Data on LiMg2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682826.
The Materials Project. Materials Data on LiMg2 by Materials Project. United States. doi:https://doi.org/10.17188/1682826
The Materials Project. 2020. "Materials Data on LiMg2 by Materials Project". United States. doi:https://doi.org/10.17188/1682826. https://www.osti.gov/servlets/purl/1682826. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1682826,
title = {Materials Data on LiMg2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMg2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to three equivalent Li and nine Mg atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with nine equivalent LiLi3Mg9 cuboctahedra, corners with nine equivalent MgLi6Mg6 cuboctahedra, edges with six equivalent LiLi3Mg9 cuboctahedra, edges with twelve MgLi4Mg8 cuboctahedra, faces with five equivalent LiLi3Mg9 cuboctahedra, and faces with fifteen MgLi4Mg8 cuboctahedra. All Li–Li bond lengths are 3.16 Å. There are six shorter (3.08 Å) and three longer (3.16 Å) Li–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi3Mg9 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi3Mg9 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi3Mg9 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with eight equivalent LiLi3Mg9 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to six equivalent Li and six Mg atoms to form MgLi6Mg6 cuboctahedra that share corners with eighteen equivalent LiLi3Mg9 cuboctahedra, edges with eighteen MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi3Mg9 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra.},
doi = {10.17188/1682826},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}