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Title: Materials Data on Tb2Fe17N2 by Materials Project

Abstract

Tb2Fe17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a bent 120 degrees geometry to nine Fe and two equivalent N atoms. There are a spread of Tb–Fe bond distances ranging from 3.07–3.34 Å. Both Tb–N bond lengths are 2.47 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with eleven FeTb3Fe9 cuboctahedra, corners with four equivalent NTb2Fe4 octahedra, edges with four FeTb3Fe9 cuboctahedra, faces with eight FeTb3Fe9 cuboctahedra, and faces with two equivalent NTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight FeTb3Fe9 cuboctahedra, corners with four equivalent NTb2Fe4 octahedra, edges with three FeTb2Fe10more » cuboctahedra, edges with two equivalent NTb2Fe4 octahedra, and faces with nine FeTb3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. The Fe–N bond length is 1.88 Å. In the fifth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb3Fe9 cuboctahedra, edges with two equivalent FeTb3Fe9 cuboctahedra, faces with ten FeTb3Fe9 cuboctahedra, and faces with four equivalent NTb2Fe4 octahedra. Both Fe–Fe bond lengths are 2.66 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with eight FeTb3Fe9 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, faces with eight FeTb3Fe9 cuboctahedra, and faces with two equivalent NTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. Both Fe–Fe bond lengths are 2.63 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. N is bonded to two equivalent Tb and four Fe atoms to form NTb2Fe4 octahedra that share corners with ten FeTb3Fe9 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, edges with two equivalent FeTb2Fe10 cuboctahedra, and faces with six FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.« less

Authors:
Publication Date:
Other Number(s):
mp-1217723
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; Tb2Fe17N2; Fe-N-Tb
OSTI Identifier:
1652900
DOI:
https://doi.org/10.17188/1652900

Citation Formats

The Materials Project. Materials Data on Tb2Fe17N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652900.
The Materials Project. Materials Data on Tb2Fe17N2 by Materials Project. United States. doi:https://doi.org/10.17188/1652900
The Materials Project. 2020. "Materials Data on Tb2Fe17N2 by Materials Project". United States. doi:https://doi.org/10.17188/1652900. https://www.osti.gov/servlets/purl/1652900. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1652900,
title = {Materials Data on Tb2Fe17N2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb2Fe17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a bent 120 degrees geometry to nine Fe and two equivalent N atoms. There are a spread of Tb–Fe bond distances ranging from 3.07–3.34 Å. Both Tb–N bond lengths are 2.47 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with eleven FeTb3Fe9 cuboctahedra, corners with four equivalent NTb2Fe4 octahedra, edges with four FeTb3Fe9 cuboctahedra, faces with eight FeTb3Fe9 cuboctahedra, and faces with two equivalent NTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight FeTb3Fe9 cuboctahedra, corners with four equivalent NTb2Fe4 octahedra, edges with three FeTb2Fe10 cuboctahedra, edges with two equivalent NTb2Fe4 octahedra, and faces with nine FeTb3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. The Fe–N bond length is 1.88 Å. In the fifth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb3Fe9 cuboctahedra, edges with two equivalent FeTb3Fe9 cuboctahedra, faces with ten FeTb3Fe9 cuboctahedra, and faces with four equivalent NTb2Fe4 octahedra. Both Fe–Fe bond lengths are 2.66 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with eight FeTb3Fe9 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, faces with eight FeTb3Fe9 cuboctahedra, and faces with two equivalent NTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. Both Fe–Fe bond lengths are 2.63 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. N is bonded to two equivalent Tb and four Fe atoms to form NTb2Fe4 octahedra that share corners with ten FeTb3Fe9 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, edges with two equivalent FeTb2Fe10 cuboctahedra, and faces with six FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},
doi = {10.17188/1652900},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}