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Title: Materials Data on NdSmFe17 by Materials Project

Abstract

SmNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.29 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.30 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the second Fe site, Fe is bonded to one Sm, one Nd, and ten Fe atoms to form FeNdSmFe10 cuboctahedra that share corners with fourteen FeNdSm2Fe9 cuboctahedra, edges with six FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are one shorter (2.42 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms.more » All Fe–Fe bond lengths are 2.65 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm, one Nd, and nine Fe atoms to form FeNdSm2Fe9 cuboctahedra that share corners with fifteen FeNdSmFe10 cuboctahedra, edges with eight FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. In the sixth Fe site, Fe is bonded to one Sm, two equivalent Nd, and nine Fe atoms to form FeNd2SmFe9 cuboctahedra that share corners with fifteen FeNdSmFe10 cuboctahedra, edges with eight FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1220091
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; NdSmFe17; Fe-Nd-Sm
OSTI Identifier:
1678031
DOI:
https://doi.org/10.17188/1678031

Citation Formats

The Materials Project. Materials Data on NdSmFe17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678031.
The Materials Project. Materials Data on NdSmFe17 by Materials Project. United States. doi:https://doi.org/10.17188/1678031
The Materials Project. 2020. "Materials Data on NdSmFe17 by Materials Project". United States. doi:https://doi.org/10.17188/1678031. https://www.osti.gov/servlets/purl/1678031. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1678031,
title = {Materials Data on NdSmFe17 by Materials Project},
author = {The Materials Project},
abstractNote = {SmNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.29 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.30 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the second Fe site, Fe is bonded to one Sm, one Nd, and ten Fe atoms to form FeNdSmFe10 cuboctahedra that share corners with fourteen FeNdSm2Fe9 cuboctahedra, edges with six FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are one shorter (2.42 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. All Fe–Fe bond lengths are 2.65 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm, one Nd, and nine Fe atoms to form FeNdSm2Fe9 cuboctahedra that share corners with fifteen FeNdSmFe10 cuboctahedra, edges with eight FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. In the sixth Fe site, Fe is bonded to one Sm, two equivalent Nd, and nine Fe atoms to form FeNd2SmFe9 cuboctahedra that share corners with fifteen FeNdSmFe10 cuboctahedra, edges with eight FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra.},
doi = {10.17188/1678031},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}