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Title: Materials Data on Th2Fe17 by Materials Project

Abstract

Th2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 3.04–3.29 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeTh2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeTh2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the third Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTh3Fe9 cuboctahedra. There are two shorter (2.48 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Th and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å.

Authors:
Publication Date:
Other Number(s):
mp-843
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; Th2Fe17; Fe-Th
OSTI Identifier:
1308098
DOI:
https://doi.org/10.17188/1308098

Citation Formats

The Materials Project. Materials Data on Th2Fe17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308098.
The Materials Project. Materials Data on Th2Fe17 by Materials Project. United States. doi:https://doi.org/10.17188/1308098
The Materials Project. 2020. "Materials Data on Th2Fe17 by Materials Project". United States. doi:https://doi.org/10.17188/1308098. https://www.osti.gov/servlets/purl/1308098. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1308098,
title = {Materials Data on Th2Fe17 by Materials Project},
author = {The Materials Project},
abstractNote = {Th2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 3.04–3.29 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeTh2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeTh2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the third Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTh3Fe9 cuboctahedra. There are two shorter (2.48 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Th and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å.},
doi = {10.17188/1308098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}