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Title: Materials Data on Nd(Fe5Si)2 by Materials Project

Abstract

NdFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.20 Å. All Nd–Si bond lengths are 3.13 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Nd, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.90 Å. Both Fe–Si bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Nd, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. Both Fe–Si bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Si bond lengths are 2.73 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form distorted FeNd2Fe8Si2 cuboctahedra that share corners with fourmore » equivalent SiNd2Fe10 cuboctahedra, corners with ten equivalent FeNd2Fe8Si2 cuboctahedra, edges with two equivalent SiNd2Fe10 cuboctahedra, edges with four equivalent FeNd2Fe8Si2 cuboctahedra, faces with four equivalent SiNd2Fe10 cuboctahedra, and faces with six equivalent FeNd2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.36 Å. Both Fe–Si bond lengths are 2.41 Å. Si is bonded to two equivalent Nd and ten Fe atoms to form SiNd2Fe10 cuboctahedra that share corners with six equivalent SiNd2Fe10 cuboctahedra, corners with eight equivalent FeNd2Fe8Si2 cuboctahedra, edges with three equivalent SiNd2Fe10 cuboctahedra, edges with four equivalent FeNd2Fe8Si2 cuboctahedra, a faceface with one SiNd2Fe10 cuboctahedra, and faces with eight equivalent FeNd2Fe8Si2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1220494
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(Fe5Si)2; Fe-Nd-Si
OSTI Identifier:
1749198
DOI:
https://doi.org/10.17188/1749198

Citation Formats

The Materials Project. Materials Data on Nd(Fe5Si)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749198.
The Materials Project. Materials Data on Nd(Fe5Si)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749198
The Materials Project. 2020. "Materials Data on Nd(Fe5Si)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749198. https://www.osti.gov/servlets/purl/1749198. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1749198,
title = {Materials Data on Nd(Fe5Si)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NdFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.20 Å. All Nd–Si bond lengths are 3.13 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Nd, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.90 Å. Both Fe–Si bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Nd, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. Both Fe–Si bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Si bond lengths are 2.73 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form distorted FeNd2Fe8Si2 cuboctahedra that share corners with four equivalent SiNd2Fe10 cuboctahedra, corners with ten equivalent FeNd2Fe8Si2 cuboctahedra, edges with two equivalent SiNd2Fe10 cuboctahedra, edges with four equivalent FeNd2Fe8Si2 cuboctahedra, faces with four equivalent SiNd2Fe10 cuboctahedra, and faces with six equivalent FeNd2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.36 Å. Both Fe–Si bond lengths are 2.41 Å. Si is bonded to two equivalent Nd and ten Fe atoms to form SiNd2Fe10 cuboctahedra that share corners with six equivalent SiNd2Fe10 cuboctahedra, corners with eight equivalent FeNd2Fe8Si2 cuboctahedra, edges with three equivalent SiNd2Fe10 cuboctahedra, edges with four equivalent FeNd2Fe8Si2 cuboctahedra, a faceface with one SiNd2Fe10 cuboctahedra, and faces with eight equivalent FeNd2Fe8Si2 cuboctahedra.},
doi = {10.17188/1749198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}