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Title: Materials Data on LiMg6Ni by Materials Project

Abstract

LiMg6Ni is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ni atoms to form LiMg10Ni2 cuboctahedra that share corners with four equivalent MgLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Ni2 cuboctahedra, edges with four equivalent NiLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ni2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.87–3.18 Å. Both Li–Ni bond lengths are 3.03 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ni atoms to form distorted MgLi2Mg8Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with eight MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.16 Å. There are one shorter (3.00 Å) and one longer (3.05 Å) Mg–Ni bond lengths. In themore » second Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with eight MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Ni2 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.06 Å. Both Mg–Ni bond lengths are 3.09 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.27 Å. Both Mg–Ni bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Ni2 cuboctahedra, corners with six equivalent MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg10Ni2 cuboctahedra, edges with twelve MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with six equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are one shorter (3.01 Å) and three longer (3.04 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ni atoms to form distorted MgLi2Mg8Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. There are one shorter (3.00 Å) and one longer (3.05 Å) Mg–Ni bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Ni atoms. Both Mg–Ni bond lengths are 2.96 Å. Ni is bonded to two equivalent Li and ten Mg atoms to form NiLi2Mg10 cuboctahedra that share corners with six equivalent NiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Ni2 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with six MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ni2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1099290
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; LiMg6Ni; Li-Mg-Ni
OSTI Identifier:
1738696
DOI:
https://doi.org/10.17188/1738696

Citation Formats

The Materials Project. Materials Data on LiMg6Ni by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738696.
The Materials Project. Materials Data on LiMg6Ni by Materials Project. United States. doi:https://doi.org/10.17188/1738696
The Materials Project. 2020. "Materials Data on LiMg6Ni by Materials Project". United States. doi:https://doi.org/10.17188/1738696. https://www.osti.gov/servlets/purl/1738696. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738696,
title = {Materials Data on LiMg6Ni by Materials Project},
author = {The Materials Project},
abstractNote = {LiMg6Ni is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ni atoms to form LiMg10Ni2 cuboctahedra that share corners with four equivalent MgLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Ni2 cuboctahedra, edges with four equivalent NiLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ni2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.87–3.18 Å. Both Li–Ni bond lengths are 3.03 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ni atoms to form distorted MgLi2Mg8Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with eight MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.16 Å. There are one shorter (3.00 Å) and one longer (3.05 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with eight MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Ni2 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.06 Å. Both Mg–Ni bond lengths are 3.09 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.27 Å. Both Mg–Ni bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Ni2 cuboctahedra, corners with six equivalent MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg10Ni2 cuboctahedra, edges with twelve MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with six equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are one shorter (3.01 Å) and three longer (3.04 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ni atoms to form distorted MgLi2Mg8Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. There are one shorter (3.00 Å) and one longer (3.05 Å) Mg–Ni bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Ni atoms. Both Mg–Ni bond lengths are 2.96 Å. Ni is bonded to two equivalent Li and ten Mg atoms to form NiLi2Mg10 cuboctahedra that share corners with six equivalent NiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Ni2 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with six MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ni2 cuboctahedra.},
doi = {10.17188/1738696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}