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Title: Materials Data on CuNiH16(CN)8 by Materials Project

Abstract

NiCuH16(CN)6(CN)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen cyanide molecules, one nickel molecule, and one CuH16(CN)6 cluster. In the CuH16(CN)6 cluster, Cu2+ is bonded in a distorted octahedral geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 2.03–2.73 Å. There are three inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the second C+0.50+ site, C+0.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Cu2+, one C+0.50+, and two H1+ atoms to form distorted corner-sharing NCuH2C tetrahedra. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3-more » is bonded in a single-bond geometry to one Cu2+ and one C+0.50+ atom. In the third N3- site, N3- is bonded to one Cu2+, one C+0.50+, and two H1+ atoms to form distorted corner-sharing NCuH2C tetrahedra. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Publication Date:
Other Number(s):
mp-1197753
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; CuNiH16(CN)8; C-Cu-H-N-Ni
OSTI Identifier:
1653001
DOI:
https://doi.org/10.17188/1653001

Citation Formats

The Materials Project. Materials Data on CuNiH16(CN)8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653001.
The Materials Project. Materials Data on CuNiH16(CN)8 by Materials Project. United States. doi:https://doi.org/10.17188/1653001
The Materials Project. 2019. "Materials Data on CuNiH16(CN)8 by Materials Project". United States. doi:https://doi.org/10.17188/1653001. https://www.osti.gov/servlets/purl/1653001. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1653001,
title = {Materials Data on CuNiH16(CN)8 by Materials Project},
author = {The Materials Project},
abstractNote = {NiCuH16(CN)6(CN)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen cyanide molecules, one nickel molecule, and one CuH16(CN)6 cluster. In the CuH16(CN)6 cluster, Cu2+ is bonded in a distorted octahedral geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 2.03–2.73 Å. There are three inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the second C+0.50+ site, C+0.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Cu2+, one C+0.50+, and two H1+ atoms to form distorted corner-sharing NCuH2C tetrahedra. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one Cu2+ and one C+0.50+ atom. In the third N3- site, N3- is bonded to one Cu2+, one C+0.50+, and two H1+ atoms to form distorted corner-sharing NCuH2C tetrahedra. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1653001},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}