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Title: Materials Data on Sm6TlFe13 by Materials Project

Abstract

Sm6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.23 Å. The Sm–Tl bond length is 3.38 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Sm–Fe bond distances ranging from 2.91–3.27 Å. Both Sm–Tl bond lengths are 3.36 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted face and corner-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.64 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 2.38 Å. Inmore » the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of face and corner-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.53 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Sm atoms.« less

Publication Date:
Other Number(s):
mp-1196845
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sm6TlFe13; Fe-Sm-Tl
OSTI Identifier:
1729078
DOI:
https://doi.org/10.17188/1729078

Citation Formats

The Materials Project. Materials Data on Sm6TlFe13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729078.
The Materials Project. Materials Data on Sm6TlFe13 by Materials Project. United States. doi:https://doi.org/10.17188/1729078
The Materials Project. 2020. "Materials Data on Sm6TlFe13 by Materials Project". United States. doi:https://doi.org/10.17188/1729078. https://www.osti.gov/servlets/purl/1729078. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1729078,
title = {Materials Data on Sm6TlFe13 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.23 Å. The Sm–Tl bond length is 3.38 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Sm–Fe bond distances ranging from 2.91–3.27 Å. Both Sm–Tl bond lengths are 3.36 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted face and corner-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.64 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 2.38 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of face and corner-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.53 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Sm atoms.},
doi = {10.17188/1729078},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}