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Title: Materials Data on GdFe11W by Materials Project

Abstract

GdWFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to one W and nineteen Fe atoms. The Gd–W bond length is 3.20 Å. There are a spread of Gd–Fe bond distances ranging from 3.01–3.26 Å. W is bonded in a 1-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with eight equivalent FeGd2Fe9W cuboctahedra, edges with six FeGd2Fe10 cuboctahedra, and faces with eight equivalent FeGd2Fe9W cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent W, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, one W, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. Inmore » the fourth Fe site, Fe is bonded to two equivalent Gd, one W, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Fe9W cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Gd, one W, and twelve Fe atoms. All Fe–Fe bond lengths are 2.91 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Gd, two equivalent W, and eleven Fe atoms. The Fe–Fe bond length is 2.39 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1225192
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; GdFe11W; Fe-Gd-W
OSTI Identifier:
1652854
DOI:
https://doi.org/10.17188/1652854

Citation Formats

The Materials Project. Materials Data on GdFe11W by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652854.
The Materials Project. Materials Data on GdFe11W by Materials Project. United States. doi:https://doi.org/10.17188/1652854
The Materials Project. 2019. "Materials Data on GdFe11W by Materials Project". United States. doi:https://doi.org/10.17188/1652854. https://www.osti.gov/servlets/purl/1652854. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1652854,
title = {Materials Data on GdFe11W by Materials Project},
author = {The Materials Project},
abstractNote = {GdWFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to one W and nineteen Fe atoms. The Gd–W bond length is 3.20 Å. There are a spread of Gd–Fe bond distances ranging from 3.01–3.26 Å. W is bonded in a 1-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with eight equivalent FeGd2Fe9W cuboctahedra, edges with six FeGd2Fe10 cuboctahedra, and faces with eight equivalent FeGd2Fe9W cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent W, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, one W, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. In the fourth Fe site, Fe is bonded to two equivalent Gd, one W, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Fe9W cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Gd, one W, and twelve Fe atoms. All Fe–Fe bond lengths are 2.91 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Gd, two equivalent W, and eleven Fe atoms. The Fe–Fe bond length is 2.39 Å.},
doi = {10.17188/1652854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}