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

Title: Materials Data on PrThN2 by Materials Project

Abstract

ThPrN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to six N atoms to form ThN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with four equivalent ThN6 octahedra, and edges with eight equivalent PrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.59 Å) and four longer (2.60 Å) Th–N bond lengths. Pr is bonded to six N atoms to form PrN6 octahedra that share corners with six equivalent PrN6 octahedra, edges with four equivalent PrN6 octahedra, and edges with eight equivalent ThN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.59 Å) and four longer (2.60 Å) Pr–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Th and two equivalent Pr atoms to form a mixture of edge and corner-sharing NPr2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to two equivalent Th and four equivalent Pr atoms to form NPr4Th2 octahedra that share corners with six equivalent NPr4Th2 octahedra and edges with twelve NPr2Th4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1219706
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; PrThN2; N-Pr-Th
OSTI Identifier:
1685628
DOI:
https://doi.org/10.17188/1685628

Citation Formats

The Materials Project. Materials Data on PrThN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685628.
The Materials Project. Materials Data on PrThN2 by Materials Project. United States. doi:https://doi.org/10.17188/1685628
The Materials Project. 2020. "Materials Data on PrThN2 by Materials Project". United States. doi:https://doi.org/10.17188/1685628. https://www.osti.gov/servlets/purl/1685628. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685628,
title = {Materials Data on PrThN2 by Materials Project},
author = {The Materials Project},
abstractNote = {ThPrN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to six N atoms to form ThN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with four equivalent ThN6 octahedra, and edges with eight equivalent PrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.59 Å) and four longer (2.60 Å) Th–N bond lengths. Pr is bonded to six N atoms to form PrN6 octahedra that share corners with six equivalent PrN6 octahedra, edges with four equivalent PrN6 octahedra, and edges with eight equivalent ThN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.59 Å) and four longer (2.60 Å) Pr–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Th and two equivalent Pr atoms to form a mixture of edge and corner-sharing NPr2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to two equivalent Th and four equivalent Pr atoms to form NPr4Th2 octahedra that share corners with six equivalent NPr4Th2 octahedra and edges with twelve NPr2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1685628},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}