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Title: Materials Data on PrFeCo4 by Materials Project

Abstract

PrFeCo4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Co atoms. All Pr–Fe bond lengths are 2.93 Å. There are three shorter (2.93 Å) and twelve longer (3.21 Å) Pr–Co bond lengths. Fe is bonded to three equivalent Pr and nine Co atoms to form distorted FePr3Co9 cuboctahedra that share corners with twenty-one CoPr3Fe3Co6 cuboctahedra, edges with six equivalent FePr3Co9 cuboctahedra, faces with two equivalent FePr3Co9 cuboctahedra, and faces with twenty-one CoPr3Fe3Co6 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.93 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Pr, three equivalent Fe, and six equivalent Co atoms to form distorted CoPr3Fe3Co6 cuboctahedra that share corners with nine equivalent FePr3Co9 cuboctahedra, corners with twelve equivalent CoPr4Fe2Co6 cuboctahedra, edges with six equivalent CoPr3Fe3Co6 cuboctahedra, faces with three equivalent FePr3Co9 cuboctahedra, and faces with twenty CoPr3Fe3Co6 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded to four equivalent Pr, two equivalent Fe, and six Co atoms to form CoPr4Fe2Co6 cuboctahedra that share corners withmore » four equivalent FePr3Co9 cuboctahedra, corners with twenty CoPr3Fe3Co6 cuboctahedra, edges with ten equivalent CoPr4Fe2Co6 cuboctahedra, faces with six equivalent FePr3Co9 cuboctahedra, and faces with sixteen CoPr3Fe3Co6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.56 Å) Co–Co bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1219989
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; PrFeCo4; Co-Fe-Pr
OSTI Identifier:
1684341
DOI:
https://doi.org/10.17188/1684341

Citation Formats

The Materials Project. Materials Data on PrFeCo4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684341.
The Materials Project. Materials Data on PrFeCo4 by Materials Project. United States. doi:https://doi.org/10.17188/1684341
The Materials Project. 2020. "Materials Data on PrFeCo4 by Materials Project". United States. doi:https://doi.org/10.17188/1684341. https://www.osti.gov/servlets/purl/1684341. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1684341,
title = {Materials Data on PrFeCo4 by Materials Project},
author = {The Materials Project},
abstractNote = {PrFeCo4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Co atoms. All Pr–Fe bond lengths are 2.93 Å. There are three shorter (2.93 Å) and twelve longer (3.21 Å) Pr–Co bond lengths. Fe is bonded to three equivalent Pr and nine Co atoms to form distorted FePr3Co9 cuboctahedra that share corners with twenty-one CoPr3Fe3Co6 cuboctahedra, edges with six equivalent FePr3Co9 cuboctahedra, faces with two equivalent FePr3Co9 cuboctahedra, and faces with twenty-one CoPr3Fe3Co6 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.93 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Pr, three equivalent Fe, and six equivalent Co atoms to form distorted CoPr3Fe3Co6 cuboctahedra that share corners with nine equivalent FePr3Co9 cuboctahedra, corners with twelve equivalent CoPr4Fe2Co6 cuboctahedra, edges with six equivalent CoPr3Fe3Co6 cuboctahedra, faces with three equivalent FePr3Co9 cuboctahedra, and faces with twenty CoPr3Fe3Co6 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded to four equivalent Pr, two equivalent Fe, and six Co atoms to form CoPr4Fe2Co6 cuboctahedra that share corners with four equivalent FePr3Co9 cuboctahedra, corners with twenty CoPr3Fe3Co6 cuboctahedra, edges with ten equivalent CoPr4Fe2Co6 cuboctahedra, faces with six equivalent FePr3Co9 cuboctahedra, and faces with sixteen CoPr3Fe3Co6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.56 Å) Co–Co bond lengths.},
doi = {10.17188/1684341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}