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Title: Materials Data on Dy2Fe14B by Materials Project

Abstract

Dy2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Dy–Fe bond distances ranging from 3.03–3.35 Å. The Dy–B bond length is 2.86 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.19 Å. Both Dy–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Dy and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.63 Å. In the second Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of corner and face-sharing FeDy4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent Bmore » atoms. There are two shorter (2.49 Å) and two longer (2.74 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 Dy and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Dy, seven Fe, and one B atom. The Fe–Fe bond length is 2.60 Å. The Fe–B bond length is 2.06 Å. In the sixth Fe site, Fe is bonded to three Dy and nine Fe atoms to form distorted FeDy3Fe9 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with three FeDy3Fe9 cuboctahedra, and faces with twelve FeDy2Fe10 cuboctahedra. The Fe–Fe bond length is 2.40 Å. B is bonded in a 6-coordinate geometry to three Dy and six Fe atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-4023
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; Dy2Fe14B; B-Dy-Fe
OSTI Identifier:
1207773
DOI:
https://doi.org/10.17188/1207773

Citation Formats

The Materials Project. Materials Data on Dy2Fe14B by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207773.
The Materials Project. Materials Data on Dy2Fe14B by Materials Project. United States. doi:https://doi.org/10.17188/1207773
The Materials Project. 2020. "Materials Data on Dy2Fe14B by Materials Project". United States. doi:https://doi.org/10.17188/1207773. https://www.osti.gov/servlets/purl/1207773. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1207773,
title = {Materials Data on Dy2Fe14B by Materials Project},
author = {The Materials Project},
abstractNote = {Dy2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Dy–Fe bond distances ranging from 3.03–3.35 Å. The Dy–B bond length is 2.86 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.19 Å. Both Dy–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Dy and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.63 Å. In the second Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of corner and face-sharing FeDy4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.74 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 Dy and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Dy, seven Fe, and one B atom. The Fe–Fe bond length is 2.60 Å. The Fe–B bond length is 2.06 Å. In the sixth Fe site, Fe is bonded to three Dy and nine Fe atoms to form distorted FeDy3Fe9 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with three FeDy3Fe9 cuboctahedra, and faces with twelve FeDy2Fe10 cuboctahedra. The Fe–Fe bond length is 2.40 Å. B is bonded in a 6-coordinate geometry to three Dy and six Fe atoms.},
doi = {10.17188/1207773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}