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Title: Materials Data on Cu3N by Materials Project

Abstract

Cu3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, eight copper molecules, and one Cu16N7 framework. In the Cu16N7 framework, there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the sixth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3-more » atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the seventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the eighth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the ninth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the tenth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the eleventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the twelfth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the third N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the fourth N3- site, N3- is bonded in an octahedral geometry to six Cu1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1203286
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; Cu3N; Cu-N
OSTI Identifier:
1732979
DOI:
https://doi.org/10.17188/1732979

Citation Formats

The Materials Project. Materials Data on Cu3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732979.
The Materials Project. Materials Data on Cu3N by Materials Project. United States. doi:https://doi.org/10.17188/1732979
The Materials Project. 2020. "Materials Data on Cu3N by Materials Project". United States. doi:https://doi.org/10.17188/1732979. https://www.osti.gov/servlets/purl/1732979. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732979,
title = {Materials Data on Cu3N by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, eight copper molecules, and one Cu16N7 framework. In the Cu16N7 framework, there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the sixth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the seventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the eighth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the ninth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the tenth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the eleventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the twelfth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the third N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the fourth N3- site, N3- is bonded in an octahedral geometry to six Cu1+ atoms.},
doi = {10.17188/1732979},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}