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Title: Materials Data on Cu12PdN4 by Materials Project

Abstract

PdCu12N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.65 Å. Both Pd–N bond lengths are 1.97 Å. There are three 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 2.70 Å. There is one shorter (1.86 Å) and one longer (1.87 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 2.72 Å. There is one shorter (1.82 Å) and one longer (1.91 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and eight Cu atoms. There are three 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 in a square co-planar geometry to fourmore » equivalent Cu atoms. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.« less

Publication Date:
Other Number(s):
mp-1188468
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; Cu12PdN4; Cu-N-Pd
OSTI Identifier:
1726991
DOI:
https://doi.org/10.17188/1726991

Citation Formats

The Materials Project. Materials Data on Cu12PdN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726991.
The Materials Project. Materials Data on Cu12PdN4 by Materials Project. United States. doi:https://doi.org/10.17188/1726991
The Materials Project. 2020. "Materials Data on Cu12PdN4 by Materials Project". United States. doi:https://doi.org/10.17188/1726991. https://www.osti.gov/servlets/purl/1726991. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1726991,
title = {Materials Data on Cu12PdN4 by Materials Project},
author = {The Materials Project},
abstractNote = {PdCu12N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.65 Å. Both Pd–N bond lengths are 1.97 Å. There are three 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 2.70 Å. There is one shorter (1.86 Å) and one longer (1.87 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 2.72 Å. There is one shorter (1.82 Å) and one longer (1.91 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and eight Cu atoms. There are three 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 in a square co-planar geometry to four equivalent Cu atoms. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.},
doi = {10.17188/1726991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}