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Title: Materials Data on Pr(FeAs3)4 by Materials Project

Abstract

PrFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent As+1.25- atoms to form PrAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Pr–As bond lengths are 3.16 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent PrAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–As bond lengths are 2.37 Å. As+1.25- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) As–As bond lengths.

Authors:
Publication Date:
Other Number(s):
mp-1189397
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(FeAs3)4; As-Fe-Pr
OSTI Identifier:
1751705
DOI:
https://doi.org/10.17188/1751705

Citation Formats

The Materials Project. Materials Data on Pr(FeAs3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751705.
The Materials Project. Materials Data on Pr(FeAs3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1751705
The Materials Project. 2020. "Materials Data on Pr(FeAs3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1751705. https://www.osti.gov/servlets/purl/1751705. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1751705,
title = {Materials Data on Pr(FeAs3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {PrFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent As+1.25- atoms to form PrAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Pr–As bond lengths are 3.16 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent PrAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–As bond lengths are 2.37 Å. As+1.25- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) As–As bond lengths.},
doi = {10.17188/1751705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}