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Title: Materials Data on Y2Fe14B by Materials Project

Abstract

Y2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Y–Fe bond distances ranging from 3.04–3.36 Å. The Y–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with eleven FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.64 Å. In the second Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.77 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Y andmore » twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.69–2.74 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Y, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.07 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to four Y and eight Fe atoms to form FeY4Fe8 cuboctahedra that share corners with twenty FeY2Fe10 cuboctahedra and faces with twelve FeY3Fe9 cuboctahedra. B is bonded in a 6-coordinate geometry to one Y and six Fe atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5434
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Y2Fe14B; B-Fe-Y
OSTI Identifier:
1266937
DOI:
10.17188/1266937

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Y2Fe14B by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266937.
Persson, Kristin, & Project, Materials. Materials Data on Y2Fe14B by Materials Project. United States. doi:10.17188/1266937.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Y2Fe14B by Materials Project". United States. doi:10.17188/1266937. https://www.osti.gov/servlets/purl/1266937. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266937,
title = {Materials Data on Y2Fe14B by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Y2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Y–Fe bond distances ranging from 3.04–3.36 Å. The Y–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with eleven FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.64 Å. In the second Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.77 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.69–2.74 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Y, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.07 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to four Y and eight Fe atoms to form FeY4Fe8 cuboctahedra that share corners with twenty FeY2Fe10 cuboctahedra and faces with twelve FeY3Fe9 cuboctahedra. B is bonded in a 6-coordinate geometry to one Y and six Fe atoms.},
doi = {10.17188/1266937},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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