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Title: Materials Data on Ce2Fe14B by Materials Project

Abstract

Ce2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to sixteen Fe and one B atom. There are a spread of Ce–Fe bond distances ranging from 3.04–3.36 Å. The Ce–B bond length is 2.90 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Ce–Fe bond distances ranging from 3.00–3.21 Å. Both Ce–B bond lengths are 3.24 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ce and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.65 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Ce and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.77 Å. In the third Fe site, Fe is bonded to three Ce and nine Fe atoms to form a mixture of distorted face, edge, andmore » corner-sharing FeCe3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.59 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Ce, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.08 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Ce, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.05 Å. In the sixth Fe site, Fe is bonded to four Ce and eight Fe atoms to form a mixture of face and corner-sharing FeCe4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to three Ce and six Fe atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4459
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; Ce2Fe14B; B-Ce-Fe
OSTI Identifier:
1208168
DOI:
10.17188/1208168

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ce2Fe14B by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1208168.
Persson, Kristin, & Project, Materials. Materials Data on Ce2Fe14B by Materials Project. United States. doi:10.17188/1208168.
Persson, Kristin, and Project, Materials. 2015. "Materials Data on Ce2Fe14B by Materials Project". United States. doi:10.17188/1208168. https://www.osti.gov/servlets/purl/1208168. Pub date:Wed Mar 18 00:00:00 EDT 2015
@article{osti_1208168,
title = {Materials Data on Ce2Fe14B by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ce2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to sixteen Fe and one B atom. There are a spread of Ce–Fe bond distances ranging from 3.04–3.36 Å. The Ce–B bond length is 2.90 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Ce–Fe bond distances ranging from 3.00–3.21 Å. Both Ce–B bond lengths are 3.24 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ce and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.65 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Ce and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.77 Å. In the third Fe site, Fe is bonded to three Ce and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.59 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Ce, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.08 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Ce, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.05 Å. In the sixth Fe site, Fe is bonded to four Ce and eight Fe atoms to form a mixture of face and corner-sharing FeCe4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to three Ce and six Fe atoms.},
doi = {10.17188/1208168},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {3}
}

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