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

Abstract

TbFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Tb–Fe bond distances ranging from 2.94–3.18 Å. All Tb–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.91 Å. Both Fe–Si bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, eight Fe, and two equivalent Si atoms to form distorted FeTb2Fe8Si2 cuboctahedra that share corners with fourmore » equivalent SiTb2Fe10 cuboctahedra, corners with ten equivalent FeTb2Fe8Si2 cuboctahedra, edges with two equivalent SiTb2Fe10 cuboctahedra, edges with four equivalent FeTb2Fe8Si2 cuboctahedra, faces with four equivalent SiTb2Fe10 cuboctahedra, and faces with six equivalent FeTb2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Tb and ten Fe atoms to form distorted SiTb2Fe10 cuboctahedra that share corners with six equivalent SiTb2Fe10 cuboctahedra, corners with eight equivalent FeTb2Fe8Si2 cuboctahedra, edges with three equivalent SiTb2Fe10 cuboctahedra, edges with four equivalent FeTb2Fe8Si2 cuboctahedra, a faceface with one SiTb2Fe10 cuboctahedra, and faces with eight equivalent FeTb2Fe8Si2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1217843
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; Tb(Fe5Si)2; Fe-Si-Tb
OSTI Identifier:
1708209
DOI:
https://doi.org/10.17188/1708209

Citation Formats

The Materials Project. Materials Data on Tb(Fe5Si)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708209.
The Materials Project. Materials Data on Tb(Fe5Si)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708209
The Materials Project. 2020. "Materials Data on Tb(Fe5Si)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708209. https://www.osti.gov/servlets/purl/1708209. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1708209,
title = {Materials Data on Tb(Fe5Si)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TbFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Tb–Fe bond distances ranging from 2.94–3.18 Å. All Tb–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.91 Å. Both Fe–Si bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, eight Fe, and two equivalent Si atoms to form distorted FeTb2Fe8Si2 cuboctahedra that share corners with four equivalent SiTb2Fe10 cuboctahedra, corners with ten equivalent FeTb2Fe8Si2 cuboctahedra, edges with two equivalent SiTb2Fe10 cuboctahedra, edges with four equivalent FeTb2Fe8Si2 cuboctahedra, faces with four equivalent SiTb2Fe10 cuboctahedra, and faces with six equivalent FeTb2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Tb and ten Fe atoms to form distorted SiTb2Fe10 cuboctahedra that share corners with six equivalent SiTb2Fe10 cuboctahedra, corners with eight equivalent FeTb2Fe8Si2 cuboctahedra, edges with three equivalent SiTb2Fe10 cuboctahedra, edges with four equivalent FeTb2Fe8Si2 cuboctahedra, a faceface with one SiTb2Fe10 cuboctahedra, and faces with eight equivalent FeTb2Fe8Si2 cuboctahedra.},
doi = {10.17188/1708209},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}