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Title: Materials Data on Pr6Fe13Au by Materials Project

Abstract

Pr6Fe13Au is Hexagonal Laves-derived structured and 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 6-coordinate geometry to four Fe and two equivalent Au atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.33 Å. Both Pr–Au bond lengths are 3.36 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Au atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.26 Å. The Pr–Au bond length is 3.33 Å. There are four inequivalent Fe sites. In the first 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 a spread of Fe–Fe bond distances ranging from 2.40–2.64 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 2.51–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of facemore » and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. The Fe–Fe bond length is 2.74 Å. Au is bonded in a distorted q6 geometry to ten Pr atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4585
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; Pr6Fe13Au; Au-Fe-Pr
OSTI Identifier:
1208269
DOI:
10.17188/1208269

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Pr6Fe13Au by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208269.
Persson, Kristin, & Project, Materials. Materials Data on Pr6Fe13Au by Materials Project. United States. doi:10.17188/1208269.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Pr6Fe13Au by Materials Project". United States. doi:10.17188/1208269. https://www.osti.gov/servlets/purl/1208269. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1208269,
title = {Materials Data on Pr6Fe13Au by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pr6Fe13Au is Hexagonal Laves-derived structured and 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 6-coordinate geometry to four Fe and two equivalent Au atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.33 Å. Both Pr–Au bond lengths are 3.36 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Au atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.26 Å. The Pr–Au bond length is 3.33 Å. There are four inequivalent Fe sites. In the first 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 a spread of Fe–Fe bond distances ranging from 2.40–2.64 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 2.51–2.60 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 2.45 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. The Fe–Fe bond length is 2.74 Å. Au is bonded in a distorted q6 geometry to ten Pr atoms.},
doi = {10.17188/1208269},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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