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Title: Materials Data on SmFe10Mo2N by Materials Project

Abstract

SmMo2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm is bonded in a linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Sm–Mo bond lengths are 3.10 Å. There are two shorter (3.14 Å) and eight longer (3.29 Å) Sm–Fe bond lengths. Both Sm–N bond lengths are 2.41 Å. Mo is bonded in a 10-coordinate geometry to one Sm, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.41 Å. There are a spread of Mo–Fe bond distances ranging from 2.66–2.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.48 Å) and two longer (2.70 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.50 Å) and two longer (2.68 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent Mo,more » and eight Fe atoms to form distorted FeSm2Fe8Mo2 cuboctahedra that share corners with ten equivalent FeSm2Fe8Mo2 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four equivalent FeSm2Fe8Mo2 cuboctahedra, faces with six equivalent FeSm2Fe8Mo2 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.41 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.42 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eight equivalent FeSm2Fe8Mo2 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, and faces with eight equivalent FeSm2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1219098
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; SmFe10Mo2N; Fe-Mo-N-Sm
OSTI Identifier:
1698671
DOI:
https://doi.org/10.17188/1698671

Citation Formats

The Materials Project. Materials Data on SmFe10Mo2N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1698671.
The Materials Project. Materials Data on SmFe10Mo2N by Materials Project. United States. doi:https://doi.org/10.17188/1698671
The Materials Project. 2019. "Materials Data on SmFe10Mo2N by Materials Project". United States. doi:https://doi.org/10.17188/1698671. https://www.osti.gov/servlets/purl/1698671. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1698671,
title = {Materials Data on SmFe10Mo2N by Materials Project},
author = {The Materials Project},
abstractNote = {SmMo2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm is bonded in a linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Sm–Mo bond lengths are 3.10 Å. There are two shorter (3.14 Å) and eight longer (3.29 Å) Sm–Fe bond lengths. Both Sm–N bond lengths are 2.41 Å. Mo is bonded in a 10-coordinate geometry to one Sm, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.41 Å. There are a spread of Mo–Fe bond distances ranging from 2.66–2.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.48 Å) and two longer (2.70 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.50 Å) and two longer (2.68 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent Mo, and eight Fe atoms to form distorted FeSm2Fe8Mo2 cuboctahedra that share corners with ten equivalent FeSm2Fe8Mo2 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four equivalent FeSm2Fe8Mo2 cuboctahedra, faces with six equivalent FeSm2Fe8Mo2 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.41 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.42 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eight equivalent FeSm2Fe8Mo2 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, and faces with eight equivalent FeSm2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1698671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}