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Title: Materials Data on SmFe12N by Materials Project

Abstract

SmFe12N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a linear geometry to twelve Fe and two equivalent N atoms. There are four shorter (3.07 Å) and eight longer (3.25 Å) Sm–Fe bond lengths. Both Sm–N bond lengths are 2.44 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.96 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with ten equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, faces with six equivalent FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to eight Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Sm and four equivalent Fe atoms to form NSm2Fe4more » octahedra that share corners with eight equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, and faces with eight equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1208661
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; SmFe12N; Fe-N-Sm
OSTI Identifier:
1708058
DOI:
https://doi.org/10.17188/1708058

Citation Formats

The Materials Project. Materials Data on SmFe12N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708058.
The Materials Project. Materials Data on SmFe12N by Materials Project. United States. doi:https://doi.org/10.17188/1708058
The Materials Project. 2020. "Materials Data on SmFe12N by Materials Project". United States. doi:https://doi.org/10.17188/1708058. https://www.osti.gov/servlets/purl/1708058. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1708058,
title = {Materials Data on SmFe12N by Materials Project},
author = {The Materials Project},
abstractNote = {SmFe12N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a linear geometry to twelve Fe and two equivalent N atoms. There are four shorter (3.07 Å) and eight longer (3.25 Å) Sm–Fe bond lengths. Both Sm–N bond lengths are 2.44 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.96 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with ten equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, faces with six equivalent FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to eight Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Sm and four equivalent Fe atoms to form NSm2Fe4 octahedra that share corners with eight equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, and faces with eight equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1708058},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}