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Title: Materials Data on PrFeNi4 by Materials Project

Abstract

PrNi4Fe 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 Ni atoms. All Pr–Fe bond lengths are 2.90 Å. There are three shorter (2.90 Å) and twelve longer (3.20 Å) Pr–Ni bond lengths. Fe is bonded to three equivalent Pr and nine Ni atoms to form distorted FePr3Ni9 cuboctahedra that share corners with twenty-one NiPr3Fe3Ni6 cuboctahedra, edges with six equivalent FePr3Ni9 cuboctahedra, faces with two equivalent FePr3Ni9 cuboctahedra, and faces with twenty-one NiPr3Fe3Ni6 cuboctahedra. There are six shorter (2.45 Å) and three longer (2.90 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Pr, three equivalent Fe, and six equivalent Ni atoms to form distorted NiPr3Fe3Ni6 cuboctahedra that share corners with nine equivalent FePr3Ni9 cuboctahedra, corners with twelve equivalent NiPr4Fe2Ni6 cuboctahedra, edges with six equivalent NiPr3Fe3Ni6 cuboctahedra, faces with three equivalent FePr3Ni9 cuboctahedra, and faces with twenty NiPr3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Pr, two equivalent Fe, and six Ni atoms to form NiPr4Fe2Ni6 cuboctahedra that share corners withmore » four equivalent FePr3Ni9 cuboctahedra, corners with twenty NiPr3Fe3Ni6 cuboctahedra, edges with ten equivalent NiPr4Fe2Ni6 cuboctahedra, faces with six equivalent FePr3Ni9 cuboctahedra, and faces with sixteen NiPr3Fe3Ni6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths.« less

Publication Date:
Other Number(s):
mp-1219997
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; PrFeNi4; Fe-Ni-Pr
OSTI Identifier:
1757886
DOI:
https://doi.org/10.17188/1757886

Citation Formats

The Materials Project. Materials Data on PrFeNi4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757886.
The Materials Project. Materials Data on PrFeNi4 by Materials Project. United States. doi:https://doi.org/10.17188/1757886
The Materials Project. 2020. "Materials Data on PrFeNi4 by Materials Project". United States. doi:https://doi.org/10.17188/1757886. https://www.osti.gov/servlets/purl/1757886. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757886,
title = {Materials Data on PrFeNi4 by Materials Project},
author = {The Materials Project},
abstractNote = {PrNi4Fe 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 Ni atoms. All Pr–Fe bond lengths are 2.90 Å. There are three shorter (2.90 Å) and twelve longer (3.20 Å) Pr–Ni bond lengths. Fe is bonded to three equivalent Pr and nine Ni atoms to form distorted FePr3Ni9 cuboctahedra that share corners with twenty-one NiPr3Fe3Ni6 cuboctahedra, edges with six equivalent FePr3Ni9 cuboctahedra, faces with two equivalent FePr3Ni9 cuboctahedra, and faces with twenty-one NiPr3Fe3Ni6 cuboctahedra. There are six shorter (2.45 Å) and three longer (2.90 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Pr, three equivalent Fe, and six equivalent Ni atoms to form distorted NiPr3Fe3Ni6 cuboctahedra that share corners with nine equivalent FePr3Ni9 cuboctahedra, corners with twelve equivalent NiPr4Fe2Ni6 cuboctahedra, edges with six equivalent NiPr3Fe3Ni6 cuboctahedra, faces with three equivalent FePr3Ni9 cuboctahedra, and faces with twenty NiPr3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Pr, two equivalent Fe, and six Ni atoms to form NiPr4Fe2Ni6 cuboctahedra that share corners with four equivalent FePr3Ni9 cuboctahedra, corners with twenty NiPr3Fe3Ni6 cuboctahedra, edges with ten equivalent NiPr4Fe2Ni6 cuboctahedra, faces with six equivalent FePr3Ni9 cuboctahedra, and faces with sixteen NiPr3Fe3Ni6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths.},
doi = {10.17188/1757886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}