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Title: Materials Data on PuCo3 by Materials Project

Abstract

PuCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.74 Å) and twelve longer (3.11 Å) Pu–Co bond lengths. In the second Pu site, Pu is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Pu–Co bond distances ranging from 2.79–2.89 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Pu and six equivalent Co atoms to form CoPu6Co6 cuboctahedra that share corners with eighteen CoPu3Co9 cuboctahedra, edges with six equivalent CoPu6Co6 cuboctahedra, and faces with twenty CoPu3Co9 cuboctahedra. All Co–Co bond lengths are 2.46 Å. In the second Co site, Co is bonded to three equivalent Pu and nine Co atoms to form distorted CoPu3Co9 cuboctahedra that share corners with eighteen CoPu6Co6 cuboctahedra, edges with six equivalent CoPu3Co9 cuboctahedra, and faces with twenty-two CoPu6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.74 Å. In the third Co site, Co is bonded to five Pu and seven Co atoms to formmore » CoPu5Co7 cuboctahedra that share corners with twenty-one CoPu6Co6 cuboctahedra, edges with eight equivalent CoPu5Co7 cuboctahedra, and faces with twenty CoPu6Co6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.39 Å) Co–Co bond lengths.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-22452
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; PuCo3; Co-Pu
OSTI Identifier:
1182265
DOI:
10.17188/1182265

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PuCo3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1182265.
Persson, Kristin, & Project, Materials. Materials Data on PuCo3 by Materials Project. United States. doi:10.17188/1182265.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PuCo3 by Materials Project". United States. doi:10.17188/1182265. https://www.osti.gov/servlets/purl/1182265. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1182265,
title = {Materials Data on PuCo3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PuCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.74 Å) and twelve longer (3.11 Å) Pu–Co bond lengths. In the second Pu site, Pu is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Pu–Co bond distances ranging from 2.79–2.89 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Pu and six equivalent Co atoms to form CoPu6Co6 cuboctahedra that share corners with eighteen CoPu3Co9 cuboctahedra, edges with six equivalent CoPu6Co6 cuboctahedra, and faces with twenty CoPu3Co9 cuboctahedra. All Co–Co bond lengths are 2.46 Å. In the second Co site, Co is bonded to three equivalent Pu and nine Co atoms to form distorted CoPu3Co9 cuboctahedra that share corners with eighteen CoPu6Co6 cuboctahedra, edges with six equivalent CoPu3Co9 cuboctahedra, and faces with twenty-two CoPu6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.74 Å. In the third Co site, Co is bonded to five Pu and seven Co atoms to form CoPu5Co7 cuboctahedra that share corners with twenty-one CoPu6Co6 cuboctahedra, edges with eight equivalent CoPu5Co7 cuboctahedra, and faces with twenty CoPu6Co6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.39 Å) Co–Co bond lengths.},
doi = {10.17188/1182265},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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