Materials Data on CuN6 by Materials Project
Abstract
CuN6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six N+0.33- atoms to form distorted edge-sharing CuN6 octahedra. There are a spread of Cu–N bond distances ranging from 2.01–2.75 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.23 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Cu2+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one N+0.33- atom. The N–N bond length is 1.22 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-608366
- 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; CuN6; Cu-N
- OSTI Identifier:
- 1277625
- DOI:
- https://doi.org/10.17188/1277625
Citation Formats
The Materials Project. Materials Data on CuN6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277625.
The Materials Project. Materials Data on CuN6 by Materials Project. United States. doi:https://doi.org/10.17188/1277625
The Materials Project. 2020.
"Materials Data on CuN6 by Materials Project". United States. doi:https://doi.org/10.17188/1277625. https://www.osti.gov/servlets/purl/1277625. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1277625,
title = {Materials Data on CuN6 by Materials Project},
author = {The Materials Project},
abstractNote = {CuN6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six N+0.33- atoms to form distorted edge-sharing CuN6 octahedra. There are a spread of Cu–N bond distances ranging from 2.01–2.75 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.23 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Cu2+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one N+0.33- atom. The N–N bond length is 1.22 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.},
doi = {10.17188/1277625},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2020},
month = {Fri Jul 24 00:00:00 EDT 2020}
}