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Title: Materials Data on Pr6Al3Fe11 by Materials Project

Abstract

Pr6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.33 Å. Both Pr–Al bond lengths are 3.38 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Pr–Fe bond length is 3.18 Å. There are a spread of Pr–Al bond distances ranging from 3.30–3.36 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.08 Å) and four longer (3.21 Å) Pr–Fe bond lengths. There are four shorter (3.25 Å) and one longer (3.39 Å) Pr–Al bond lengths. In the fourth Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.28 Å. The Pr–Al bond length is 3.38 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to threemore » Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Pr, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. There are one shorter (2.51 Å) and two longer (2.58 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form a mixture of face and corner-sharing FePr2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.62 Å. The Fe–Al bond length is 2.63 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form a mixture of face and corner-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. Both Fe–Al bond lengths are 2.59 Å. In the fifth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Pr atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Pr, six Fe, and one Al atom. The Al–Al bond length is 2.71 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1219995
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; Pr6Al3Fe11; Al-Fe-Pr
OSTI Identifier:
1689179
DOI:
https://doi.org/10.17188/1689179

Citation Formats

The Materials Project. Materials Data on Pr6Al3Fe11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689179.
The Materials Project. Materials Data on Pr6Al3Fe11 by Materials Project. United States. doi:https://doi.org/10.17188/1689179
The Materials Project. 2020. "Materials Data on Pr6Al3Fe11 by Materials Project". United States. doi:https://doi.org/10.17188/1689179. https://www.osti.gov/servlets/purl/1689179. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1689179,
title = {Materials Data on Pr6Al3Fe11 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.33 Å. Both Pr–Al bond lengths are 3.38 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Pr–Fe bond length is 3.18 Å. There are a spread of Pr–Al bond distances ranging from 3.30–3.36 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.08 Å) and four longer (3.21 Å) Pr–Fe bond lengths. There are four shorter (3.25 Å) and one longer (3.39 Å) Pr–Al bond lengths. In the fourth Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.28 Å. The Pr–Al bond length is 3.38 Å. There are five 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 2.45–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Pr, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. There are one shorter (2.51 Å) and two longer (2.58 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form a mixture of face and corner-sharing FePr2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.62 Å. The Fe–Al bond length is 2.63 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form a mixture of face and corner-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. Both Fe–Al bond lengths are 2.59 Å. In the fifth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Pr atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Pr, six Fe, and one Al atom. The Al–Al bond length is 2.71 Å.},
doi = {10.17188/1689179},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}