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Title: Materials Data on Nd(Fe2B)6 by Materials Project

Abstract

NdFe12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded to eighteen Fe and six equivalent B atoms to form distorted edge-sharing NdFe18B6 cuboctahedra. There are six shorter (3.11 Å) and twelve longer (3.28 Å) Nd–Fe bond lengths. All Nd–B bond lengths are 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Nd and four equivalent B atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to one Nd and three equivalent B atoms. There are one shorter (2.14 Å) and two longer (2.19 Å) Fe–B bond lengths. B is bonded in a 7-coordinate geometry to one Nd and seven Fe atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-641957
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; Nd(Fe2B)6; B-Fe-Nd
OSTI Identifier:
1280077
DOI:
10.17188/1280077

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nd(Fe2B)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280077.
Persson, Kristin, & Project, Materials. Materials Data on Nd(Fe2B)6 by Materials Project. United States. doi:10.17188/1280077.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nd(Fe2B)6 by Materials Project". United States. doi:10.17188/1280077. https://www.osti.gov/servlets/purl/1280077. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1280077,
title = {Materials Data on Nd(Fe2B)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NdFe12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded to eighteen Fe and six equivalent B atoms to form distorted edge-sharing NdFe18B6 cuboctahedra. There are six shorter (3.11 Å) and twelve longer (3.28 Å) Nd–Fe bond lengths. All Nd–B bond lengths are 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Nd and four equivalent B atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to one Nd and three equivalent B atoms. There are one shorter (2.14 Å) and two longer (2.19 Å) Fe–B bond lengths. B is bonded in a 7-coordinate geometry to one Nd and seven Fe atoms.},
doi = {10.17188/1280077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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