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Title: Materials Data on Cu11PdN4 by Materials Project

Abstract

PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two N atoms. All Pd–Cu bond lengths are 2.67 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Pd–N bond length. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.57 Å. There is one shorter (1.80 Å) and one longer (2.10 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.70 Å. There is one shorter (1.83 Å) and one longer (1.88 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.68 Å. There is one shorter (1.76 Å) and one longer (1.95 Å) Cu–N bond length. In the fourth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bondmore » lengths are 2.75 Å. There is one shorter (1.81 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and seven Cu atoms. There are six inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a linear geometry to two equivalent Cu atoms. In the fourth N site, N is bonded in an octahedral geometry to six Cu atoms. In the fifth N site, N is bonded in a square co-planar geometry to four Cu atoms. In the sixth N site, N is bonded in a linear geometry to two equivalent Cu atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1202727
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; Cu11PdN4; Cu-N-Pd
OSTI Identifier:
1739318
DOI:
https://doi.org/10.17188/1739318

Citation Formats

The Materials Project. Materials Data on Cu11PdN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1739318.
The Materials Project. Materials Data on Cu11PdN4 by Materials Project. United States. doi:https://doi.org/10.17188/1739318
The Materials Project. 2020. "Materials Data on Cu11PdN4 by Materials Project". United States. doi:https://doi.org/10.17188/1739318. https://www.osti.gov/servlets/purl/1739318. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1739318,
title = {Materials Data on Cu11PdN4 by Materials Project},
author = {The Materials Project},
abstractNote = {PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two N atoms. All Pd–Cu bond lengths are 2.67 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Pd–N bond length. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.57 Å. There is one shorter (1.80 Å) and one longer (2.10 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.70 Å. There is one shorter (1.83 Å) and one longer (1.88 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.68 Å. There is one shorter (1.76 Å) and one longer (1.95 Å) Cu–N bond length. In the fourth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.75 Å. There is one shorter (1.81 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and seven Cu atoms. There are six inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a linear geometry to two equivalent Cu atoms. In the fourth N site, N is bonded in an octahedral geometry to six Cu atoms. In the fifth N site, N is bonded in a square co-planar geometry to four Cu atoms. In the sixth N site, N is bonded in a linear geometry to two equivalent Cu atoms.},
doi = {10.17188/1739318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}