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Title: Materials Data on PuS3 by Materials Project

Abstract

PuS3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu6+ is bonded to twelve S2- atoms to form PuS12 cuboctahedra that share corners with four equivalent PuS12 cuboctahedra, edges with eight equivalent PuS12 cuboctahedra, edges with sixteen equivalent SPu4S8 cuboctahedra, faces with four equivalent PuS12 cuboctahedra, and faces with eight equivalent SPu4S8 cuboctahedra. There are four shorter (2.74 Å) and eight longer (3.08 Å) Pu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Pu6+ and eight S2- atoms to form distorted SPu4S8 cuboctahedra that share corners with twelve equivalent SPu4S8 cuboctahedra, edges with eight equivalent PuS12 cuboctahedra, edges with eight equivalent SPu4S8 cuboctahedra, faces with four equivalent PuS12 cuboctahedra, and faces with ten equivalent SPu4S8 cuboctahedra. There are four shorter (2.74 Å) and four longer (3.08 Å) S–S bond lengths. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pu6+ and eight equivalent S2- atoms.

Publication Date:
Other Number(s):
mp-1186803
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; PuS3; Pu-S
OSTI Identifier:
1677715
DOI:
https://doi.org/10.17188/1677715

Citation Formats

The Materials Project. Materials Data on PuS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677715.
The Materials Project. Materials Data on PuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1677715
The Materials Project. 2020. "Materials Data on PuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1677715. https://www.osti.gov/servlets/purl/1677715. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1677715,
title = {Materials Data on PuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {PuS3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu6+ is bonded to twelve S2- atoms to form PuS12 cuboctahedra that share corners with four equivalent PuS12 cuboctahedra, edges with eight equivalent PuS12 cuboctahedra, edges with sixteen equivalent SPu4S8 cuboctahedra, faces with four equivalent PuS12 cuboctahedra, and faces with eight equivalent SPu4S8 cuboctahedra. There are four shorter (2.74 Å) and eight longer (3.08 Å) Pu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Pu6+ and eight S2- atoms to form distorted SPu4S8 cuboctahedra that share corners with twelve equivalent SPu4S8 cuboctahedra, edges with eight equivalent PuS12 cuboctahedra, edges with eight equivalent SPu4S8 cuboctahedra, faces with four equivalent PuS12 cuboctahedra, and faces with ten equivalent SPu4S8 cuboctahedra. There are four shorter (2.74 Å) and four longer (3.08 Å) S–S bond lengths. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pu6+ and eight equivalent S2- atoms.},
doi = {10.17188/1677715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}