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Title: Materials Data on Nd5(FeB)18 by Materials Project

Abstract

Nd5Fe18B18 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.74–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.69–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.75–2.93 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.02 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.16 Å. There are nine inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.24 Å. In the second Fe+2.17+ site, Fe+2.17+more » is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.39 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.31 Å. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.03–2.39 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.21 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.01–2.18 Å. In the seventh Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.35 Å. In the eighth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.31 Å. In the ninth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.35 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the second B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the third B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. In the fourth B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.76 Å. In the fifth B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. In the sixth B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the seventh B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.76 Å. In the eighth B3- site, B3- is bonded in a 8-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. In the ninth B3- site, B3- is bonded in a 8-coordinate geometry to two equivalent Nd3+, five Fe+2.17+, and one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-650968
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; Nd5(FeB)18; B-Fe-Nd
OSTI Identifier:
1281012
DOI:
https://doi.org/10.17188/1281012

Citation Formats

The Materials Project. Materials Data on Nd5(FeB)18 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281012.
The Materials Project. Materials Data on Nd5(FeB)18 by Materials Project. United States. doi:https://doi.org/10.17188/1281012
The Materials Project. 2014. "Materials Data on Nd5(FeB)18 by Materials Project". United States. doi:https://doi.org/10.17188/1281012. https://www.osti.gov/servlets/purl/1281012. Pub date:Sat Mar 01 00:00:00 EST 2014
@article{osti_1281012,
title = {Materials Data on Nd5(FeB)18 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd5Fe18B18 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.74–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.69–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.75–2.93 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.02 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.16 Å. There are nine inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.24 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.39 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.31 Å. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.03–2.39 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.21 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.01–2.18 Å. In the seventh Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.35 Å. In the eighth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.31 Å. In the ninth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.35 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the second B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the third B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. In the fourth B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.76 Å. In the fifth B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. In the sixth B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the seventh B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.76 Å. In the eighth B3- site, B3- is bonded in a 8-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. In the ninth B3- site, B3- is bonded in a 8-coordinate geometry to two equivalent Nd3+, five Fe+2.17+, and one B3- atom.},
doi = {10.17188/1281012},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}