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Title: Materials Data on Nd2Fe23B3 by Materials Project

Abstract

Nd2Fe23B3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to twenty Fe and three equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.30 Å. All Nd–B bond lengths are 3.30 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, five Fe, and two equivalent B atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.88 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with eight equivalent FeNdFe11 cuboctahedra and faces with twelve FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.73 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Nd and twelve Fe atoms. There are three shorter (2.56 Å) and three longer (2.67 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to one Nd and eleven Fe atoms to form amore » mixture of face and corner-sharing FeNdFe11 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Nd, six Fe, and one B atom. The Fe–B bond length is 2.03 Å. B is bonded in a 7-coordinate geometry to two equivalent Nd, six Fe, and one B atom. The B–B bond length is 1.74 Å.« less

Publication Date:
Other Number(s):
mp-568158
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; Nd2Fe23B3; B-Fe-Nd
OSTI Identifier:
1274279
DOI:
10.17188/1274279

Citation Formats

The Materials Project. Materials Data on Nd2Fe23B3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274279.
The Materials Project. Materials Data on Nd2Fe23B3 by Materials Project. United States. doi:10.17188/1274279.
The Materials Project. 2020. "Materials Data on Nd2Fe23B3 by Materials Project". United States. doi:10.17188/1274279. https://www.osti.gov/servlets/purl/1274279. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1274279,
title = {Materials Data on Nd2Fe23B3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Fe23B3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to twenty Fe and three equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.30 Å. All Nd–B bond lengths are 3.30 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, five Fe, and two equivalent B atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.88 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with eight equivalent FeNdFe11 cuboctahedra and faces with twelve FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.73 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Nd and twelve Fe atoms. There are three shorter (2.56 Å) and three longer (2.67 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to one Nd and eleven Fe atoms to form a mixture of face and corner-sharing FeNdFe11 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Nd, six Fe, and one B atom. The Fe–B bond length is 2.03 Å. B is bonded in a 7-coordinate geometry to two equivalent Nd, six Fe, and one B atom. The B–B bond length is 1.74 Å.},
doi = {10.17188/1274279},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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