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Title: Materials Data on Li5Mg by Materials Project

Abstract

Li5Mg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eight equivalent MgLi10Mg2 cuboctahedra, edges with ten LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.12 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 LiLi12 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.12 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi12 cuboctahedra. There are four shorter (3.07 Å) andmore » two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.05 Å. In the fourth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi12 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.04 Å. In the fifth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. Both Li–Mg bond lengths are 3.07 Å. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å.« less

Publication Date:
Other Number(s):
mp-977122
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; Li5Mg; Li-Mg
OSTI Identifier:
1315506
DOI:
https://doi.org/10.17188/1315506

Citation Formats

The Materials Project. Materials Data on Li5Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1315506.
The Materials Project. Materials Data on Li5Mg by Materials Project. United States. doi:https://doi.org/10.17188/1315506
The Materials Project. 2020. "Materials Data on Li5Mg by Materials Project". United States. doi:https://doi.org/10.17188/1315506. https://www.osti.gov/servlets/purl/1315506. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1315506,
title = {Materials Data on Li5Mg by Materials Project},
author = {The Materials Project},
abstractNote = {Li5Mg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eight equivalent MgLi10Mg2 cuboctahedra, edges with ten LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.12 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 LiLi12 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.12 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi12 cuboctahedra. There are four shorter (3.07 Å) and two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.05 Å. In the fourth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi12 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.04 Å. In the fifth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. Both Li–Mg bond lengths are 3.07 Å. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å.},
doi = {10.17188/1315506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}