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Title: Materials Data on ErPu3 by Materials Project

Abstract

Pu3Er is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are six shorter (3.37 Å) and two longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. In the third Pu site, Pu is bonded to eightmore » Pu and four equivalent Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. Er is bonded to twelve Pu atoms to form ErPu12 cuboctahedra that share corners with six equivalent ErPu12 cuboctahedra, corners with twelve PuEr4Pu8 cuboctahedra, edges with eighteen PuEr4Pu8 cuboctahedra, faces with eight equivalent ErPu12 cuboctahedra, and faces with twelve PuEr4Pu8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1006258
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; ErPu3; Er-Pu
OSTI Identifier:
1316717
DOI:
https://doi.org/10.17188/1316717

Citation Formats

The Materials Project. Materials Data on ErPu3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316717.
The Materials Project. Materials Data on ErPu3 by Materials Project. United States. doi:https://doi.org/10.17188/1316717
The Materials Project. 2020. "Materials Data on ErPu3 by Materials Project". United States. doi:https://doi.org/10.17188/1316717. https://www.osti.gov/servlets/purl/1316717. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1316717,
title = {Materials Data on ErPu3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pu3Er is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are six shorter (3.37 Å) and two longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. Er is bonded to twelve Pu atoms to form ErPu12 cuboctahedra that share corners with six equivalent ErPu12 cuboctahedra, corners with twelve PuEr4Pu8 cuboctahedra, edges with eighteen PuEr4Pu8 cuboctahedra, faces with eight equivalent ErPu12 cuboctahedra, and faces with twelve PuEr4Pu8 cuboctahedra.},
doi = {10.17188/1316717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}