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Title: Materials Data on Li2Mg by Materials Project

Abstract

MgLi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to seven Li and five equivalent Mg atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with five equivalent MgLi9Mg3 cuboctahedra, edges with thirteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve LiLi7Mg5 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.17 Å. There are a spread of Li–Mg bond distances ranging from 3.03–3.08 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 six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with nine LiLi7Mg5 cuboctahedra, edges with nine equivalent MgLi9Mg3 cuboctahedra, faces with six equivalent MgLi9Mg3 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.06 Å. There are two shorter (3.06 Å) and two longer (3.11 Å) Li–Mg bond lengths. Mg is bonded to nine Li and three equivalent Mg atoms to form distorted MgLi9Mg3 cuboctahedra that sharemore » corners with six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with four equivalent MgLi9Mg3 cuboctahedra, edges with fourteen LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi9Mg3 cuboctahedra, and faces with fourteen LiLi7Mg5 cuboctahedra. There are two shorter (3.04 Å) and one longer (3.18 Å) Mg–Mg bond lengths.« less

Publication Date:
Other Number(s):
mp-1094601
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; Li2Mg; Li-Mg
OSTI Identifier:
1749608
DOI:
https://doi.org/10.17188/1749608

Citation Formats

The Materials Project. Materials Data on Li2Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749608.
The Materials Project. Materials Data on Li2Mg by Materials Project. United States. doi:https://doi.org/10.17188/1749608
The Materials Project. 2020. "Materials Data on Li2Mg by Materials Project". United States. doi:https://doi.org/10.17188/1749608. https://www.osti.gov/servlets/purl/1749608. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749608,
title = {Materials Data on Li2Mg by Materials Project},
author = {The Materials Project},
abstractNote = {MgLi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to seven Li and five equivalent Mg atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with five equivalent MgLi9Mg3 cuboctahedra, edges with thirteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve LiLi7Mg5 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.17 Å. There are a spread of Li–Mg bond distances ranging from 3.03–3.08 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 six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with nine LiLi7Mg5 cuboctahedra, edges with nine equivalent MgLi9Mg3 cuboctahedra, faces with six equivalent MgLi9Mg3 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.06 Å. There are two shorter (3.06 Å) and two longer (3.11 Å) Li–Mg bond lengths. Mg is bonded to nine Li and three equivalent Mg atoms to form distorted MgLi9Mg3 cuboctahedra that share corners with six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with four equivalent MgLi9Mg3 cuboctahedra, edges with fourteen LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi9Mg3 cuboctahedra, and faces with fourteen LiLi7Mg5 cuboctahedra. There are two shorter (3.04 Å) and one longer (3.18 Å) Mg–Mg bond lengths.},
doi = {10.17188/1749608},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}