DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Pu13Zn58 by Materials Project

Abstract

Pu13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Pu sites. In the first Pu site, Pu is bonded in a 2-coordinate geometry to sixteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.05–3.28 Å. In the second Pu site, Pu is bonded in a 6-coordinate geometry to fifteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.04–3.31 Å. In the third Pu site, Pu is bonded in a 7-coordinate geometry to thirteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.05–3.29 Å. In the fourth Pu site, Pu is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 2.90–3.49 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Pu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.92 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to three Pu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.07 Å. In themore » third Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form face-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.78 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are two shorter (2.64 Å) and four longer (2.67 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Pu and eight Zn atoms. There are two shorter (2.58 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to five Pu and six equivalent Zn atoms. In the seventh Zn site, Zn is bonded to three equivalent Pu and nine Zn atoms to form face-sharing ZnPu3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.63 Å. In the eighth Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Pu and six equivalent Zn atoms. All Zn–Zn bond lengths are 2.76 Å. In the ninth Zn site, Zn is bonded in a distorted q6 geometry to four Pu and six Zn atoms. There are one shorter (2.55 Å) and four longer (2.63 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 9-coordinate geometry to three Pu and six Zn atoms. There are two shorter (2.60 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 8-coordinate geometry to four Pu and five Zn atoms. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to three Pu and seven Zn atoms. Both Zn–Zn bond lengths are 2.83 Å.« less

Publication Date:
Other Number(s):
mp-581595
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; Pu13Zn58; Pu-Zn
OSTI Identifier:
1276862
DOI:
https://doi.org/10.17188/1276862

Citation Formats

The Materials Project. Materials Data on Pu13Zn58 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1276862.
The Materials Project. Materials Data on Pu13Zn58 by Materials Project. United States. doi:https://doi.org/10.17188/1276862
The Materials Project. 2014. "Materials Data on Pu13Zn58 by Materials Project". United States. doi:https://doi.org/10.17188/1276862. https://www.osti.gov/servlets/purl/1276862. Pub date:Fri Mar 21 00:00:00 EDT 2014
@article{osti_1276862,
title = {Materials Data on Pu13Zn58 by Materials Project},
author = {The Materials Project},
abstractNote = {Pu13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Pu sites. In the first Pu site, Pu is bonded in a 2-coordinate geometry to sixteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.05–3.28 Å. In the second Pu site, Pu is bonded in a 6-coordinate geometry to fifteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.04–3.31 Å. In the third Pu site, Pu is bonded in a 7-coordinate geometry to thirteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.05–3.29 Å. In the fourth Pu site, Pu is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 2.90–3.49 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Pu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.92 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to three Pu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.07 Å. In the third Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form face-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.78 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are two shorter (2.64 Å) and four longer (2.67 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Pu and eight Zn atoms. There are two shorter (2.58 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to five Pu and six equivalent Zn atoms. In the seventh Zn site, Zn is bonded to three equivalent Pu and nine Zn atoms to form face-sharing ZnPu3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.63 Å. In the eighth Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Pu and six equivalent Zn atoms. All Zn–Zn bond lengths are 2.76 Å. In the ninth Zn site, Zn is bonded in a distorted q6 geometry to four Pu and six Zn atoms. There are one shorter (2.55 Å) and four longer (2.63 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 9-coordinate geometry to three Pu and six Zn atoms. There are two shorter (2.60 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 8-coordinate geometry to four Pu and five Zn atoms. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to three Pu and seven Zn atoms. Both Zn–Zn bond lengths are 2.83 Å.},
doi = {10.17188/1276862},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}