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Title: Materials Data on CeCu5Sn by Materials Project

Abstract

CeCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.37 Å. There are two shorter (3.32 Å) and two longer (3.41 Å) Ce–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.61 Å. Both Cu–Sn bond lengths are 2.83 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Ce, five Cu, and three equivalent Sn atoms. The Cu–Cu bond length is 3.09 Å. There are one shorter (2.65 Å)more » and two longer (3.07 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, six Cu, and one Sn atom. The Cu–Sn bond length is 2.85 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-637204
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; CeCu5Sn; Ce-Cu-Sn
OSTI Identifier:
1279630
DOI:
10.17188/1279630

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CeCu5Sn by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279630.
Persson, Kristin, & Project, Materials. Materials Data on CeCu5Sn by Materials Project. United States. doi:10.17188/1279630.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CeCu5Sn by Materials Project". United States. doi:10.17188/1279630. https://www.osti.gov/servlets/purl/1279630. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1279630,
title = {Materials Data on CeCu5Sn by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CeCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.37 Å. There are two shorter (3.32 Å) and two longer (3.41 Å) Ce–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.61 Å. Both Cu–Sn bond lengths are 2.83 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Ce, five Cu, and three equivalent Sn atoms. The Cu–Cu bond length is 3.09 Å. There are one shorter (2.65 Å) and two longer (3.07 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, six Cu, and one Sn atom. The Cu–Sn bond length is 2.85 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms.},
doi = {10.17188/1279630},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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