U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194379
- 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; 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 = {Fri Jan 11 00:00:00 EST 2019},
month = {Fri Jan 11 00:00:00 EST 2019}
}