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Title: Materials Data on CuB2(CN)8 by Materials Project

Abstract

(B)2Cu(CN)6(CN)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four boron molecules, four hydrogen cyanide molecules, and two Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (1.98 Å) and two longer (2.45 Å) Cu–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C2+ atom.

Publication Date:
Other Number(s):
mp-568532
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; CuB2(CN)8; B-C-Cu-N
OSTI Identifier:
1274482
DOI:
https://doi.org/10.17188/1274482

Citation Formats

The Materials Project. Materials Data on CuB2(CN)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274482.
The Materials Project. Materials Data on CuB2(CN)8 by Materials Project. United States. doi:https://doi.org/10.17188/1274482
The Materials Project. 2020. "Materials Data on CuB2(CN)8 by Materials Project". United States. doi:https://doi.org/10.17188/1274482. https://www.osti.gov/servlets/purl/1274482. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1274482,
title = {Materials Data on CuB2(CN)8 by Materials Project},
author = {The Materials Project},
abstractNote = {(B)2Cu(CN)6(CN)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four boron molecules, four hydrogen cyanide molecules, and two Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (1.98 Å) and two longer (2.45 Å) Cu–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C2+ atom.},
doi = {10.17188/1274482},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}