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Title: Materials Data on Pr3(TaN3)2 by Materials Project

Abstract

Pr3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.43–2.90 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Pr–N bond lengths are 2.65 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.96 Å) and four longer (2.06 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NPr4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Ta+4.50+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1205481
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; Pr3(TaN3)2; N-Pr-Ta
OSTI Identifier:
1698591
DOI:
https://doi.org/10.17188/1698591

Citation Formats

The Materials Project. Materials Data on Pr3(TaN3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698591.
The Materials Project. Materials Data on Pr3(TaN3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1698591
The Materials Project. 2020. "Materials Data on Pr3(TaN3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1698591. https://www.osti.gov/servlets/purl/1698591. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1698591,
title = {Materials Data on Pr3(TaN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.43–2.90 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Pr–N bond lengths are 2.65 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.96 Å) and four longer (2.06 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NPr4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Ta+4.50+ atom.},
doi = {10.17188/1698591},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}