Materials Data on H4NClO by Materials Project

doi:10.17188/1199866

Title: Materials Data on H4NClO by Materials Project

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Abstract

H3NOHCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydroxyammonium hydrochloride molecules. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-24019

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; H4NClO; Cl-H-N-O

OSTI Identifier:: 1199866

DOI:: https://doi.org/10.17188/1199866

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                    The Materials Project. Materials Data on H4NClO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199866.

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                    The Materials Project. Materials Data on H4NClO by Materials Project.  United States.  doi:https://doi.org/10.17188/1199866

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                    The Materials Project. 2020.  
"Materials Data on H4NClO by Materials Project".  United States.  doi:https://doi.org/10.17188/1199866.  https://www.osti.gov/servlets/purl/1199866. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199866,

  title        = {Materials Data on H4NClO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {H3NOHCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydroxyammonium hydrochloride molecules. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.},

  doi          = {10.17188/1199866},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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