Materials Data on CoH22S2N5O9 by Materials Project

doi:10.17188/1287836

Title: Materials Data on CoH22S2N5O9 by Materials Project

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Abstract

CoH4S2(NO)2(H2)3N2H5O3NHO(H2O)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve hydrogen molecules, four nitroxyl molecules, twelve water molecules, four CoH4S2(NO)2 clusters, and four N2H5O3 clusters. In each CoH4S2(NO)2 cluster, Co3+ is bonded in a 4-coordinate geometry to two N+0.60-, one H1+, and one S2- atom. There is one shorter (1.79 Å) and one longer (1.88 Å) Co–N bond length. The Co–H bond length is 1.48 Å. The Co–S bond length is 2.32 Å. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a distorted trigonal non-coplanar geometry to one Co3+, one H1+, and one S2- atom. The N–H bond length is 1.02 Å. The N–S bond length is 1.61 Å. In the second N+0.60- site, N+0.60- is bonded in a distorted trigonal planar geometry to one Co3+, one H1+, and one O2- atom. The N–H bond length is 1.05 Å. The N–O bond length is 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.60- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bondmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jun 02 00:00:00 EDT 2015

Other Number(s):: mp-735625

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; CoH22S2N5O9; Co-H-N-O-S

OSTI Identifier:: 1287836

DOI:: https://doi.org/10.17188/1287836

Citation Formats


                    The Materials Project. Materials Data on CoH22S2N5O9 by Materials Project.  United States: N. p., 2015. 
        Web.  doi:10.17188/1287836.

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                    The Materials Project. Materials Data on CoH22S2N5O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287836

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                    The Materials Project. 2015.  
"Materials Data on CoH22S2N5O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287836.  https://www.osti.gov/servlets/purl/1287836. Pub date:Tue Jun 02 00:00:00 EDT 2015

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@article{osti_1287836,

  title        = {Materials Data on CoH22S2N5O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoH4S2(NO)2(H2)3N2H5O3NHO(H2O)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve hydrogen molecules, four nitroxyl molecules, twelve water molecules, four CoH4S2(NO)2 clusters, and four N2H5O3 clusters. In each CoH4S2(NO)2 cluster, Co3+ is bonded in a 4-coordinate geometry to two N+0.60-, one H1+, and one S2- atom. There is one shorter (1.79 Å) and one longer (1.88 Å) Co–N bond length. The Co–H bond length is 1.48 Å. The Co–S bond length is 2.32 Å. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a distorted trigonal non-coplanar geometry to one Co3+, one H1+, and one S2- atom. The N–H bond length is 1.02 Å. The N–S bond length is 1.61 Å. In the second N+0.60- site, N+0.60- is bonded in a distorted trigonal planar geometry to one Co3+, one H1+, and one O2- atom. The N–H bond length is 1.05 Å. The N–O bond length is 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.60- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Co3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.60- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Co3+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a water-like geometry to one N+0.60-, one S2-, and one O2- atom. The S–O bond length is 1.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.60- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In each N2H5O3 cluster, there are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a 3-coordinate geometry to one N+0.60-, one H1+, and one O2- atom. The N–N bond length is 1.44 Å. The N–H bond length is 1.03 Å. The N–O bond length is 1.41 Å. In the second N+0.60- site, N+0.60- is bonded in a 2-coordinate geometry to one N+0.60-, one H1+, and one O2- atom. The N–H bond length is 1.07 Å. The N–O bond length is 1.26 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.60- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.60- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.60- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one N+0.60- and one H1+ atom.},

  doi          = {10.17188/1287836},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jun 02 00:00:00 EDT 2015},

  month        = {Tue Jun 02 00:00:00 EDT 2015}

}

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