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Title: Materials Data on Pr6Fe13Sn by Materials Project

Abstract

Pr6Fe13Sn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Sn atom. There are a spread of Pr–Fe bond distances ranging from 3.05–3.27 Å. The Pr–Sn bond length is 3.46 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Sn atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.37 Å. Both Pr–Sn 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 Pr 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 Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with twelve FePr5Fe7 cuboctahedra. Allmore » Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Sn is bonded in a distorted q6 geometry to ten Pr atoms.« less

Publication Date:
Other Number(s):
mp-1197173
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; Pr6Fe13Sn; Fe-Pr-Sn
OSTI Identifier:
1651737
DOI:
https://doi.org/10.17188/1651737

Citation Formats

The Materials Project. Materials Data on Pr6Fe13Sn by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651737.
The Materials Project. Materials Data on Pr6Fe13Sn by Materials Project. United States. doi:https://doi.org/10.17188/1651737
The Materials Project. 2020. "Materials Data on Pr6Fe13Sn by Materials Project". United States. doi:https://doi.org/10.17188/1651737. https://www.osti.gov/servlets/purl/1651737. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1651737,
title = {Materials Data on Pr6Fe13Sn by Materials Project},
author = {The Materials Project},
abstractNote = {Pr6Fe13Sn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Sn atom. There are a spread of Pr–Fe bond distances ranging from 3.05–3.27 Å. The Pr–Sn bond length is 3.46 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Sn atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.37 Å. Both Pr–Sn 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 Pr 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 Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with twelve FePr5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Sn is bonded in a distorted q6 geometry to ten Pr atoms.},
doi = {10.17188/1651737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}