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Title: Materials Data on Nd2(Fe7B2)3 by Materials Project

Abstract

Nd2(Fe7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded to sixteen Fe atoms to form distorted NdFe16 tetrahedra that share edges with six equivalent NdFe16 tetrahedra and faces with four equivalent FeFe12 cuboctahedra. There are four shorter (2.62 Å) and twelve longer (3.00 Å) Nd–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two equivalent Nd, one Fe, and two equivalent B atoms. The Fe–Fe bond length is 2.60 Å. Both Fe–B bond lengths are 2.15 Å. In the second Fe site, Fe is bonded to one Nd and three equivalent B atoms to form a mixture of distorted edge and corner-sharing FeNdB3 tetrahedra. All Fe–B bond lengths are 2.13 Å. In the third Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share faces with eight equivalent NdFe16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Fe atoms.

Authors:
Publication Date:
Other Number(s):
mp-1210236
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; Nd2(Fe7B2)3; B-Fe-Nd
OSTI Identifier:
1655182
DOI:
https://doi.org/10.17188/1655182

Citation Formats

The Materials Project. Materials Data on Nd2(Fe7B2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655182.
The Materials Project. Materials Data on Nd2(Fe7B2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1655182
The Materials Project. 2020. "Materials Data on Nd2(Fe7B2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1655182. https://www.osti.gov/servlets/purl/1655182. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1655182,
title = {Materials Data on Nd2(Fe7B2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2(Fe7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded to sixteen Fe atoms to form distorted NdFe16 tetrahedra that share edges with six equivalent NdFe16 tetrahedra and faces with four equivalent FeFe12 cuboctahedra. There are four shorter (2.62 Å) and twelve longer (3.00 Å) Nd–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two equivalent Nd, one Fe, and two equivalent B atoms. The Fe–Fe bond length is 2.60 Å. Both Fe–B bond lengths are 2.15 Å. In the second Fe site, Fe is bonded to one Nd and three equivalent B atoms to form a mixture of distorted edge and corner-sharing FeNdB3 tetrahedra. All Fe–B bond lengths are 2.13 Å. In the third Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share faces with eight equivalent NdFe16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Fe atoms.},
doi = {10.17188/1655182},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}