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Title: Materials Data on Cu3N4Cl4O by Materials Project

Abstract

Cu3N4OCl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent OCu2Cl4 octahedra and edges with two equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. All Cu–Cl bond lengths are 2.25 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent N+0.50+ and two equivalent O2- atoms to form corner-sharing CuN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–N bond lengths are 1.89 Å. Both Cu–O bond lengths are 2.54 Å. N+0.50+ is bonded in a single-bond geometry to one Cu+1.33+ atom. O2- is bonded to two equivalent Cu+1.33+ and four equivalent Cl1- atoms to form distorted OCu2Cl4 octahedra that share corners with two equivalent OCu2Cl4 octahedra and corners with eight equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All O–Cl bond lengths are 2.87 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu+1.33+ and one O2- atom.

Authors:
Publication Date:
Other Number(s):
mp-1101883
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; Cu3N4Cl4O; Cl-Cu-N-O
OSTI Identifier:
1733031
DOI:
https://doi.org/10.17188/1733031

Citation Formats

The Materials Project. Materials Data on Cu3N4Cl4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733031.
The Materials Project. Materials Data on Cu3N4Cl4O by Materials Project. United States. doi:https://doi.org/10.17188/1733031
The Materials Project. 2020. "Materials Data on Cu3N4Cl4O by Materials Project". United States. doi:https://doi.org/10.17188/1733031. https://www.osti.gov/servlets/purl/1733031. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1733031,
title = {Materials Data on Cu3N4Cl4O by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3N4OCl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent OCu2Cl4 octahedra and edges with two equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. All Cu–Cl bond lengths are 2.25 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent N+0.50+ and two equivalent O2- atoms to form corner-sharing CuN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–N bond lengths are 1.89 Å. Both Cu–O bond lengths are 2.54 Å. N+0.50+ is bonded in a single-bond geometry to one Cu+1.33+ atom. O2- is bonded to two equivalent Cu+1.33+ and four equivalent Cl1- atoms to form distorted OCu2Cl4 octahedra that share corners with two equivalent OCu2Cl4 octahedra and corners with eight equivalent CuCl4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All O–Cl bond lengths are 2.87 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu+1.33+ and one O2- atom.},
doi = {10.17188/1733031},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}