Materials Data on NiH44C12N8(ClO5)2 by Materials Project

doi:10.17188/1667207

Title: Materials Data on NiH44C12N8(ClO5)2 by Materials Project

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Abstract

Ni(H5O3)2(C5N4H12)2(CO)2(H2)2(H2O)2(HCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,3,5,7-tetraazabicyclo[3.3.1]nonane molecules; two formaldehyde molecules; two hydrochloric acid molecules; two hydrogen molecules; two water molecules; and one Ni(H5O3)2 cluster. In the Ni(H5O3)2 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.99–2.32 Å. There are five inequivalent H1+ sites. In the first 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 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-29

Other Number(s):: mp-1196382

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; NiH44C12N8(ClO5)2; C-Cl-H-N-Ni-O

OSTI Identifier:: 1667207

DOI:: https://doi.org/10.17188/1667207

Citation Formats


                    The Materials Project. Materials Data on NiH44C12N8(ClO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667207.

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                    The Materials Project. Materials Data on NiH44C12N8(ClO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667207

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                    The Materials Project. 2020.  
"Materials Data on NiH44C12N8(ClO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667207.  https://www.osti.gov/servlets/purl/1667207. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1667207,

  title        = {Materials Data on NiH44C12N8(ClO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni(H5O3)2(C5N4H12)2(CO)2(H2)2(H2O)2(HCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,3,5,7-tetraazabicyclo[3.3.1]nonane molecules; two formaldehyde molecules; two hydrochloric acid molecules; two hydrogen molecules; two water molecules; and one Ni(H5O3)2 cluster. In the Ni(H5O3)2 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.99–2.32 Å. There are five inequivalent H1+ sites. In the first 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 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and one H1+ atom.},

  doi          = {10.17188/1667207},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1667207

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