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Title: Materials Data on Mg6FeW by Materials Project

Abstract

Mg6WFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 2.78–3.11 Å. Both Mg–W bond lengths are 2.98 Å. There are one shorter (2.78 Å) and one longer (3.41 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Fe atoms. There are two shorter (2.89 Å) and four longer (2.98 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 2.94 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.14 Å. There are one shorter (2.89 Å) and one longer (3.30 Å) Mg–W bond lengths. Both Mg–Fe bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 2.93 Å. Wmore » is bonded to ten Mg and two equivalent Fe atoms to form a mixture of distorted corner and face-sharing WMg10Fe2 cuboctahedra. Both W–Fe bond lengths are 2.63 Å. Fe is bonded in a 12-coordinate geometry to ten Mg and two equivalent W atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1022209
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; Mg6FeW; Fe-Mg-W
OSTI Identifier:
1672041
DOI:
https://doi.org/10.17188/1672041

Citation Formats

The Materials Project. Materials Data on Mg6FeW by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672041.
The Materials Project. Materials Data on Mg6FeW by Materials Project. United States. doi:https://doi.org/10.17188/1672041
The Materials Project. 2017. "Materials Data on Mg6FeW by Materials Project". United States. doi:https://doi.org/10.17188/1672041. https://www.osti.gov/servlets/purl/1672041. Pub date:Sat Apr 15 00:00:00 EDT 2017
@article{osti_1672041,
title = {Materials Data on Mg6FeW by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6WFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 2.78–3.11 Å. Both Mg–W bond lengths are 2.98 Å. There are one shorter (2.78 Å) and one longer (3.41 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Fe atoms. There are two shorter (2.89 Å) and four longer (2.98 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 2.94 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.14 Å. There are one shorter (2.89 Å) and one longer (3.30 Å) Mg–W bond lengths. Both Mg–Fe bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 2.93 Å. W is bonded to ten Mg and two equivalent Fe atoms to form a mixture of distorted corner and face-sharing WMg10Fe2 cuboctahedra. Both W–Fe bond lengths are 2.63 Å. Fe is bonded in a 12-coordinate geometry to ten Mg and two equivalent W atoms.},
doi = {10.17188/1672041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}