Materials Data on Cu2H18N7F2 by Materials Project

doi:10.17188/1662244

Title: Materials Data on Cu2H18N7F2 by Materials Project

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Abstract

(Cu(NH3)2)2(Cu(NH3)3)2N2(NH3)2(F2)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, eight hydrofluoric acid molecules, four Cu(NH3)2 clusters, and four Cu(NH3)3 clusters. In two of the Cu(NH3)2 clusters, Cu+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. All N–H bond lengths are 1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In two of the Cu(NH3)2 clusters, Cu+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. All N–H bond lengths are 1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1195044

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; Cu2H18N7F2; Cu-F-H-N

OSTI Identifier:: 1662244

DOI:: https://doi.org/10.17188/1662244

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                    The Materials Project. Materials Data on Cu2H18N7F2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662244.

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                    The Materials Project. Materials Data on Cu2H18N7F2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662244

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                    The Materials Project. 2019.  
"Materials Data on Cu2H18N7F2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662244.  https://www.osti.gov/servlets/purl/1662244. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1662244,

  title        = {Materials Data on Cu2H18N7F2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Cu(NH3)2)2(Cu(NH3)3)2N2(NH3)2(F2)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, eight hydrofluoric acid molecules, four Cu(NH3)2 clusters, and four Cu(NH3)3 clusters. In two of the Cu(NH3)2 clusters, Cu+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. All N–H bond lengths are 1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In two of the Cu(NH3)2 clusters, Cu+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. All N–H bond lengths are 1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each Cu(NH3)3 cluster, Cu+2.50+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are two shorter (1.94 Å) and one longer (2.14 Å) Cu–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu+2.50+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1662244},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1662244

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