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Title: Materials Data on Cu2N5Cl8 by Materials Project

Abstract

(Cu(NCl2)2)4N2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional and consists of four ammonia molecules and one Cu(NCl2)2 framework. In the Cu(NCl2)2 framework, there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six Cl1- atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.31 Å) and two longer (2.94 Å) Cu–Cl bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted tetrahedral geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.46 Å. N1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (1.66 Å) and two longer (2.40 Å) N–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Cu+1.50+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cu+1.50+ atoms. In the third Cl1- site, Cl1- is bonded to one Cu+1.50+ and four equivalent N1+ atoms to form corner-sharing ClCuN4 square pyramids.

Publication Date:
Other Number(s):
mp-1194379
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; Cu2N5Cl8; Cl-Cu-N
OSTI Identifier:
1651454
DOI:
https://doi.org/10.17188/1651454

Citation Formats

The Materials Project. Materials Data on Cu2N5Cl8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651454.
The Materials Project. Materials Data on Cu2N5Cl8 by Materials Project. United States. doi:https://doi.org/10.17188/1651454
The Materials Project. 2019. "Materials Data on Cu2N5Cl8 by Materials Project". United States. doi:https://doi.org/10.17188/1651454. https://www.osti.gov/servlets/purl/1651454. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1651454,
title = {Materials Data on Cu2N5Cl8 by Materials Project},
author = {The Materials Project},
abstractNote = {(Cu(NCl2)2)4N2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional and consists of four ammonia molecules and one Cu(NCl2)2 framework. In the Cu(NCl2)2 framework, there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six Cl1- atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.31 Å) and two longer (2.94 Å) Cu–Cl bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted tetrahedral geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.46 Å. N1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (1.66 Å) and two longer (2.40 Å) N–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Cu+1.50+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cu+1.50+ atoms. In the third Cl1- site, Cl1- is bonded to one Cu+1.50+ and four equivalent N1+ atoms to form corner-sharing ClCuN4 square pyramids.},
doi = {10.17188/1651454},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}