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Title: Materials Data on LiMg6W by Materials Project

Abstract

LiMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent W atoms to form LiMg10W2 cuboctahedra that share corners with four equivalent WLi2Mg10 cuboctahedra, corners with six equivalent LiMg10W2 cuboctahedra, edges with two equivalent WLi2Mg10 cuboctahedra, edges with four equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent MgLi2Mg10 cuboctahedra, and faces with two equivalent WLi2Mg10 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.99–3.08 Å. Both Li–W bond lengths are 3.17 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.22 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.22 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. In the third Mg site,more » Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.31 Å. Both Mg–W bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.31 Å. Both Mg–W bond lengths are 2.96 Å. 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 MgLi2Mg10 cuboctahedra, edges with four equivalent LiMg10W2 cuboctahedra, faces with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent MgLi2Mg10 cuboctahedra, and faces with six equivalent WLi2Mg10 cuboctahedra. There are one shorter (3.11 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded in a distorted water-like geometry to ten Mg and two equivalent W atoms. The Mg–Mg bond length is 3.24 Å. Both Mg–W bond lengths are 2.95 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. All Mg–Mg bond lengths are 3.04 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. Both Mg–Li bond lengths are 3.03 Å. Both Mg–Mg bond lengths are 3.04 Å. Both Mg–W bond lengths are 2.96 Å. W is bonded to two equivalent Li and ten Mg atoms to form WLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10W2 cuboctahedra, corners with six equivalent WLi2Mg10 cuboctahedra, edges with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent WLi2Mg10 cuboctahedra, and faces with six equivalent MgLi2Mg10 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1099310
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; LiMg6W; Li-Mg-W
OSTI Identifier:
1733392
DOI:
https://doi.org/10.17188/1733392

Citation Formats

The Materials Project. Materials Data on LiMg6W by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733392.
The Materials Project. Materials Data on LiMg6W by Materials Project. United States. doi:https://doi.org/10.17188/1733392
The Materials Project. 2020. "Materials Data on LiMg6W by Materials Project". United States. doi:https://doi.org/10.17188/1733392. https://www.osti.gov/servlets/purl/1733392. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1733392,
title = {Materials Data on LiMg6W by Materials Project},
author = {The Materials Project},
abstractNote = {LiMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent W atoms to form LiMg10W2 cuboctahedra that share corners with four equivalent WLi2Mg10 cuboctahedra, corners with six equivalent LiMg10W2 cuboctahedra, edges with two equivalent WLi2Mg10 cuboctahedra, edges with four equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent MgLi2Mg10 cuboctahedra, and faces with two equivalent WLi2Mg10 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.99–3.08 Å. Both Li–W bond lengths are 3.17 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.22 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.22 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.31 Å. Both Mg–W bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.31 Å. Both Mg–W bond lengths are 2.96 Å. 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 MgLi2Mg10 cuboctahedra, edges with four equivalent LiMg10W2 cuboctahedra, faces with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent MgLi2Mg10 cuboctahedra, and faces with six equivalent WLi2Mg10 cuboctahedra. There are one shorter (3.11 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded in a distorted water-like geometry to ten Mg and two equivalent W atoms. The Mg–Mg bond length is 3.24 Å. Both Mg–W bond lengths are 2.95 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. All Mg–Mg bond lengths are 3.04 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. Both Mg–Li bond lengths are 3.03 Å. Both Mg–Mg bond lengths are 3.04 Å. Both Mg–W bond lengths are 2.96 Å. W is bonded to two equivalent Li and ten Mg atoms to form WLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10W2 cuboctahedra, corners with six equivalent WLi2Mg10 cuboctahedra, edges with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent WLi2Mg10 cuboctahedra, and faces with six equivalent MgLi2Mg10 cuboctahedra.},
doi = {10.17188/1733392},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}