Materials Data on CuNiH16(CN)8 by Materials Project

doi:10.17188/1653001

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

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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 »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1197753

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; CuNiH16(CN)8; C-Cu-H-N-Ni

OSTI Identifier:: 1653001

DOI:: https://doi.org/10.17188/1653001

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                    The Materials Project. Materials Data on CuNiH16(CN)8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1653001.

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                    The Materials Project. Materials Data on CuNiH16(CN)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653001

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1653001

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