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Title: Materials Data on Ce2Fe17N3 by Materials Project

Abstract

Ce2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.12 Å) and three longer (3.34 Å) Ce–Fe bond lengths. All Ce–N bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.72 Å. In the second Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent NCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent NCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. Themore » Fe–N bond length is 1.92 Å. N is bonded to two equivalent Ce and four Fe atoms to form NCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent NCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.« less

Publication Date:
Other Number(s):
mp-5662
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; Ce2Fe17N3; Ce-Fe-N
OSTI Identifier:
1273321
DOI:
10.17188/1273321

Citation Formats

The Materials Project. Materials Data on Ce2Fe17N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273321.
The Materials Project. Materials Data on Ce2Fe17N3 by Materials Project. United States. doi:10.17188/1273321.
The Materials Project. 2020. "Materials Data on Ce2Fe17N3 by Materials Project". United States. doi:10.17188/1273321. https://www.osti.gov/servlets/purl/1273321. Pub date:Wed Jun 24 00:00:00 EDT 2020
@article{osti_1273321,
title = {Materials Data on Ce2Fe17N3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.12 Å) and three longer (3.34 Å) Ce–Fe bond lengths. All Ce–N bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.72 Å. In the second Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent NCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent NCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Ce and four Fe atoms to form NCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent NCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},
doi = {10.17188/1273321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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