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Title: Materials Data on Tb(Fe3Mo)3 by Materials Project

Abstract

TbFe9Mo3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to three Mo and seventeen Fe atoms. There are two shorter (3.05 Å) and one longer (3.17 Å) Tb–Mo bond lengths. There are a spread of Tb–Fe bond distances ranging from 3.01–3.32 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 1-coordinate geometry to one Tb, four equivalent Mo, and nine Fe atoms. All Mo–Mo bond lengths are 2.97 Å. There are a spread of Mo–Fe bond distances ranging from 2.44–2.69 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to one Tb, three Mo, and ten Fe atoms. The Mo–Mo bond length is 2.45 Å. There are a spread of Mo–Fe bond distances ranging from 2.61–2.94 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, three Mo, and seven Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Fe7Mo3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Tb, fourmore » Mo, and six Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Fe6Mo4 cuboctahedra. Both Fe–Fe bond lengths are 2.65 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Mo, and eight Fe atoms. There are two shorter (2.68 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, three Mo, and seven Fe atoms. The Fe–Fe bond length is 2.67 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, five Mo, and eight Fe atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1217868
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(Fe3Mo)3; Fe-Mo-Tb
OSTI Identifier:
1693305
DOI:
https://doi.org/10.17188/1693305

Citation Formats

The Materials Project. Materials Data on Tb(Fe3Mo)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1693305.
The Materials Project. Materials Data on Tb(Fe3Mo)3 by Materials Project. United States. doi:https://doi.org/10.17188/1693305
The Materials Project. 2019. "Materials Data on Tb(Fe3Mo)3 by Materials Project". United States. doi:https://doi.org/10.17188/1693305. https://www.osti.gov/servlets/purl/1693305. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1693305,
title = {Materials Data on Tb(Fe3Mo)3 by Materials Project},
author = {The Materials Project},
abstractNote = {TbFe9Mo3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to three Mo and seventeen Fe atoms. There are two shorter (3.05 Å) and one longer (3.17 Å) Tb–Mo bond lengths. There are a spread of Tb–Fe bond distances ranging from 3.01–3.32 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 1-coordinate geometry to one Tb, four equivalent Mo, and nine Fe atoms. All Mo–Mo bond lengths are 2.97 Å. There are a spread of Mo–Fe bond distances ranging from 2.44–2.69 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to one Tb, three Mo, and ten Fe atoms. The Mo–Mo bond length is 2.45 Å. There are a spread of Mo–Fe bond distances ranging from 2.61–2.94 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, three Mo, and seven Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Fe7Mo3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Mo, and six Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Fe6Mo4 cuboctahedra. Both Fe–Fe bond lengths are 2.65 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Mo, and eight Fe atoms. There are two shorter (2.68 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, three Mo, and seven Fe atoms. The Fe–Fe bond length is 2.67 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, five Mo, and eight Fe atoms.},
doi = {10.17188/1693305},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}