DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Pr2Fe17 by Materials Project

Abstract

Pr2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.07–3.31 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with twenty-three FePr2Fe10 cuboctahedra, edges with ten FePr2Fe10 cuboctahedra, and faces with twenty FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the third Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with twenty-two FePr2Fe10 cuboctahedra, edges with ten FePr2Fe10 cuboctahedra, and faces with eighteen FePr3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with twenty-four FePr2Fe10 cuboctahedra, edges with five FePr2Fe10 cuboctahedra,more » and faces with twenty-one FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-880
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; Pr2Fe17; Fe-Pr
OSTI Identifier:
1312721
DOI:
https://doi.org/10.17188/1312721

Citation Formats

The Materials Project. Materials Data on Pr2Fe17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312721.
The Materials Project. Materials Data on Pr2Fe17 by Materials Project. United States. doi:https://doi.org/10.17188/1312721
The Materials Project. 2020. "Materials Data on Pr2Fe17 by Materials Project". United States. doi:https://doi.org/10.17188/1312721. https://www.osti.gov/servlets/purl/1312721. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1312721,
title = {Materials Data on Pr2Fe17 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.07–3.31 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with twenty-three FePr2Fe10 cuboctahedra, edges with ten FePr2Fe10 cuboctahedra, and faces with twenty FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the third Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with twenty-two FePr2Fe10 cuboctahedra, edges with ten FePr2Fe10 cuboctahedra, and faces with eighteen FePr3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with twenty-four FePr2Fe10 cuboctahedra, edges with five FePr2Fe10 cuboctahedra, and faces with twenty-one FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å.},
doi = {10.17188/1312721},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}