Materials Data on CrH9(CN2)3 by Materials Project

doi:10.17188/1262128

Title: Materials Data on CrH9(CN2)3 by Materials Project

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Abstract

CrCr(NH3)6(CN)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three chromium molecules, eighteen hydrogen cyanide molecules, and three Cr(NH3)6 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.11 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. 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.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-504919

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; CrH9(CN2)3; C-Cr-H-N

OSTI Identifier:: 1262128

DOI:: https://doi.org/10.17188/1262128

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                    The Materials Project. Materials Data on CrH9(CN2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262128.

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                    The Materials Project. Materials Data on CrH9(CN2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262128

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                    The Materials Project. 2020.  
"Materials Data on CrH9(CN2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262128.  https://www.osti.gov/servlets/purl/1262128. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1262128,

  title        = {Materials Data on CrH9(CN2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrCr(NH3)6(CN)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three chromium molecules, eighteen hydrogen cyanide molecules, and three Cr(NH3)6 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.11 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. 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.},

  doi          = {10.17188/1262128},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262128

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