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Title: Materials Data on PuUN2 by Materials Project

Abstract

PuUN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pu3+ is bonded to six N3- atoms to form PuN6 octahedra that share corners with six equivalent PuN6 octahedra, edges with four equivalent PuN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (2.45 Å) Pu–N bond lengths. U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent PuN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (2.45 Å) U–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Pu3+ and four equivalent U3+ atoms to form a mixture of corner and edge-sharing NPu2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Pu3+ and two equivalent U3+ atoms to form NPu4U2 octahedra that share corners with six equivalent NPu4U2 octahedra and edges with twelve NPu2U4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1219671
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; PuUN2; N-Pu-U
OSTI Identifier:
1656097
DOI:
https://doi.org/10.17188/1656097

Citation Formats

The Materials Project. Materials Data on PuUN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656097.
The Materials Project. Materials Data on PuUN2 by Materials Project. United States. doi:https://doi.org/10.17188/1656097
The Materials Project. 2020. "Materials Data on PuUN2 by Materials Project". United States. doi:https://doi.org/10.17188/1656097. https://www.osti.gov/servlets/purl/1656097. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1656097,
title = {Materials Data on PuUN2 by Materials Project},
author = {The Materials Project},
abstractNote = {PuUN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pu3+ is bonded to six N3- atoms to form PuN6 octahedra that share corners with six equivalent PuN6 octahedra, edges with four equivalent PuN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (2.45 Å) Pu–N bond lengths. U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent PuN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (2.45 Å) U–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Pu3+ and four equivalent U3+ atoms to form a mixture of corner and edge-sharing NPu2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Pu3+ and two equivalent U3+ atoms to form NPu4U2 octahedra that share corners with six equivalent NPu4U2 octahedra and edges with twelve NPu2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1656097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}