Materials Data on CoI2(N3O)2 by Materials Project

doi:10.17188/1715667

Title: Materials Data on CoI2(N3O)2 by Materials Project

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Abstract

Co(NO)2CoI4(NO)2(N2)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of sixteen nitrogen molecules, two Co(NO)2 clusters, and four CoI4(NO)2 clusters. In each Co(NO)2 cluster, Co2+ is bonded in a 3-coordinate geometry to one N+0.67+ and two O2- atoms. The Co–N bond length is 1.86 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Co–O bond lengths. There are two inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a distorted linear geometry to one Co2+ and one N+0.67+ atom. The N–N bond length is 1.15 Å. In the second N+0.67+ site, N+0.67+ is bonded in a water-like geometry to two O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. In each CoI4(NO)2 cluster, Co2+ is bonded in a distorted trigonal non-coplanar geometry to one N+0.67+ and two O2- atoms. The Co–N bond length is 1.77 Å. There are one shorter (2.06 Å) and one longermore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1204403

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; CoI2(N3O)2; Co-I-N-O

OSTI Identifier:: 1715667

DOI:: https://doi.org/10.17188/1715667

Citation Formats


                    The Materials Project. Materials Data on CoI2(N3O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1715667.

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                    The Materials Project. Materials Data on CoI2(N3O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715667

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                    The Materials Project. 2020.  
"Materials Data on CoI2(N3O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715667.  https://www.osti.gov/servlets/purl/1715667. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1715667,

  title        = {Materials Data on CoI2(N3O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Co(NO)2CoI4(NO)2(N2)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of sixteen nitrogen molecules, two Co(NO)2 clusters, and four CoI4(NO)2 clusters. In each Co(NO)2 cluster, Co2+ is bonded in a 3-coordinate geometry to one N+0.67+ and two O2- atoms. The Co–N bond length is 1.86 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Co–O bond lengths. There are two inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a distorted linear geometry to one Co2+ and one N+0.67+ atom. The N–N bond length is 1.15 Å. In the second N+0.67+ site, N+0.67+ is bonded in a water-like geometry to two O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. In each CoI4(NO)2 cluster, Co2+ is bonded in a distorted trigonal non-coplanar geometry to one N+0.67+ and two O2- atoms. The Co–N bond length is 1.77 Å. There are one shorter (2.06 Å) and one longer (2.11 Å) Co–O bond lengths. There are two inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one I1- atom. The N–I bond length is 1.94 Å. In the second N+0.67+ site, N+0.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Co2+, one N+0.67+, and one I1- atom. The O–I bond length is 3.66 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one N+0.67+ and one I1- atom. The I–I bond length is 2.85 Å. In the second I1- site, I1- is bonded in a single-bond geometry to one I1- atom. The I–I bond length is 2.68 Å. In the third I1- site, I1- is bonded in a single-bond geometry to one I1- atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one O2- and one I1- atom.},

  doi          = {10.17188/1715667},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1715667

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