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Title: Materials Data on Gd2Fe14B by Materials Project

Abstract

Gd2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Gd–Fe bond distances ranging from 3.01–3.22 Å. In the second Gd site, Gd is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Gd–Fe bond distances ranging from 3.05–3.36 Å. The Gd–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Gd and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.63 Å. In the second Fe site, Fe is bonded to four Gd and eight Fe atoms to form a mixture of face and corner-sharing FeGd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Gd, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.76 Å) Fe–Fe bond lengths. Bothmore » Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Gd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.76 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Gd, seven Fe, and one B atom. The Fe–Fe bond length is 2.59 Å. The Fe–B bond length is 2.06 Å. In the sixth Fe site, Fe is bonded to three Gd and nine Fe atoms to form distorted FeGd3Fe9 cuboctahedra that share corners with fourteen FeGd2Fe10 cuboctahedra, edges with three FeGd3Fe9 cuboctahedra, and faces with twelve FeGd2Fe10 cuboctahedra. The Fe–Fe bond length is 2.40 Å. B is bonded in a 6-coordinate geometry to one Gd and six Fe atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198327
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; Gd2Fe14B; B-Fe-Gd
OSTI Identifier:
1695927
DOI:
https://doi.org/10.17188/1695927

Citation Formats

The Materials Project. Materials Data on Gd2Fe14B by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695927.
The Materials Project. Materials Data on Gd2Fe14B by Materials Project. United States. doi:https://doi.org/10.17188/1695927
The Materials Project. 2020. "Materials Data on Gd2Fe14B by Materials Project". United States. doi:https://doi.org/10.17188/1695927. https://www.osti.gov/servlets/purl/1695927. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1695927,
title = {Materials Data on Gd2Fe14B by Materials Project},
author = {The Materials Project},
abstractNote = {Gd2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Gd–Fe bond distances ranging from 3.01–3.22 Å. In the second Gd site, Gd is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Gd–Fe bond distances ranging from 3.05–3.36 Å. The Gd–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Gd and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.63 Å. In the second Fe site, Fe is bonded to four Gd and eight Fe atoms to form a mixture of face and corner-sharing FeGd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Gd, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.76 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Gd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.76 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Gd, seven Fe, and one B atom. The Fe–Fe bond length is 2.59 Å. The Fe–B bond length is 2.06 Å. In the sixth Fe site, Fe is bonded to three Gd and nine Fe atoms to form distorted FeGd3Fe9 cuboctahedra that share corners with fourteen FeGd2Fe10 cuboctahedra, edges with three FeGd3Fe9 cuboctahedra, and faces with twelve FeGd2Fe10 cuboctahedra. The Fe–Fe bond length is 2.40 Å. B is bonded in a 6-coordinate geometry to one Gd and six Fe atoms.},
doi = {10.17188/1695927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}