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Title: Materials Data on Nd6TlFe13 by Materials Project

Abstract

Nd6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.27 Å. The Nd–Tl bond length is 3.40 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.34 Å. Both Nd–Tl bond lengths are 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. Inmore » the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Nd atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196608
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; Nd6TlFe13; Fe-Nd-Tl
OSTI Identifier:
1738572
DOI:
https://doi.org/10.17188/1738572

Citation Formats

The Materials Project. Materials Data on Nd6TlFe13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738572.
The Materials Project. Materials Data on Nd6TlFe13 by Materials Project. United States. doi:https://doi.org/10.17188/1738572
The Materials Project. 2020. "Materials Data on Nd6TlFe13 by Materials Project". United States. doi:https://doi.org/10.17188/1738572. https://www.osti.gov/servlets/purl/1738572. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1738572,
title = {Materials Data on Nd6TlFe13 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.27 Å. The Nd–Tl bond length is 3.40 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.34 Å. Both Nd–Tl bond lengths are 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Nd atoms.},
doi = {10.17188/1738572},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}