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Title: Materials Data on LiMg5 by Materials Project

Abstract

LiMg5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Li–Li bond lengths are 3.17 Å. There are a spread of Li–Mg bond distances ranging from 3.14–3.16 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent LiLi2Mg10 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 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 MgMg12 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are four shorter (3.15 Å) and twomore » longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å.« less

Publication Date:
Other Number(s):
mp-1094599
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; LiMg5; Li-Mg
OSTI Identifier:
1651902
DOI:
https://doi.org/10.17188/1651902

Citation Formats

The Materials Project. Materials Data on LiMg5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651902.
The Materials Project. Materials Data on LiMg5 by Materials Project. United States. doi:https://doi.org/10.17188/1651902
The Materials Project. 2020. "Materials Data on LiMg5 by Materials Project". United States. doi:https://doi.org/10.17188/1651902. https://www.osti.gov/servlets/purl/1651902. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1651902,
title = {Materials Data on LiMg5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMg5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Li–Li bond lengths are 3.17 Å. There are a spread of Li–Mg bond distances ranging from 3.14–3.16 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent LiLi2Mg10 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 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 MgMg12 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å.},
doi = {10.17188/1651902},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}