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Title: Materials Data on Pr(Al5Fe)2 by Materials Project

Abstract

Pr(FeAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Pr–Fe bond lengths are 3.47 Å. There are a spread of Pr–Al bond distances ranging from 3.18–3.68 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Pr and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.56–2.75 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Pr, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–3.03 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Pr, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.86 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.91 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr,more » two equivalent Fe, and eight Al atoms. There are one shorter (2.63 Å) and one longer (2.86 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Pr, two equivalent Fe, and nine Al atoms. The Al–Al bond length is 2.71 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1209798
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; Pr(Al5Fe)2; Al-Fe-Pr
OSTI Identifier:
1698622
DOI:
https://doi.org/10.17188/1698622

Citation Formats

The Materials Project. Materials Data on Pr(Al5Fe)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698622.
The Materials Project. Materials Data on Pr(Al5Fe)2 by Materials Project. United States. doi:https://doi.org/10.17188/1698622
The Materials Project. 2020. "Materials Data on Pr(Al5Fe)2 by Materials Project". United States. doi:https://doi.org/10.17188/1698622. https://www.osti.gov/servlets/purl/1698622. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1698622,
title = {Materials Data on Pr(Al5Fe)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr(FeAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Pr–Fe bond lengths are 3.47 Å. There are a spread of Pr–Al bond distances ranging from 3.18–3.68 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Pr and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.56–2.75 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Pr, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–3.03 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Pr, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.86 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.91 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Fe, and eight Al atoms. There are one shorter (2.63 Å) and one longer (2.86 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Pr, two equivalent Fe, and nine Al atoms. The Al–Al bond length is 2.71 Å.},
doi = {10.17188/1698622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}