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Title: Materials Data on PrUN2 by Materials Project

Abstract

UPrN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. 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 PrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.52 Å) U–N bond lengths. Pr3+ is bonded to six N3- atoms to form PrN6 octahedra that share corners with six equivalent PrN6 octahedra, edges with four equivalent PrN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.52 Å) Pr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U3+ and two equivalent Pr3+ atoms to form a mixture of corner and edge-sharing NPr2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to two equivalent U3+ and four equivalent Pr3+ atoms to form NPr4U2 octahedra that share corners with six equivalent NPr4U2 octahedra and edges with twelve NPr2U4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1219718
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PrUN2; N-Pr-U
OSTI Identifier:
1749505
DOI:
https://doi.org/10.17188/1749505

Citation Formats

The Materials Project. Materials Data on PrUN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749505.
The Materials Project. Materials Data on PrUN2 by Materials Project. United States. doi:https://doi.org/10.17188/1749505
The Materials Project. 2020. "Materials Data on PrUN2 by Materials Project". United States. doi:https://doi.org/10.17188/1749505. https://www.osti.gov/servlets/purl/1749505. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749505,
title = {Materials Data on PrUN2 by Materials Project},
author = {The Materials Project},
abstractNote = {UPrN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. 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 PrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.52 Å) U–N bond lengths. Pr3+ is bonded to six N3- atoms to form PrN6 octahedra that share corners with six equivalent PrN6 octahedra, edges with four equivalent PrN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.52 Å) Pr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U3+ and two equivalent Pr3+ atoms to form a mixture of corner and edge-sharing NPr2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to two equivalent U3+ and four equivalent Pr3+ atoms to form NPr4U2 octahedra that share corners with six equivalent NPr4U2 octahedra and edges with twelve NPr2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1749505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}