Materials Data on H5BrNO by Materials Project

doi:10.17188/1199787

Title: Materials Data on H5BrNO by Materials Project

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Abstract

NH5OBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NH5OBr clusters. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.06 Å) and two longer (1.07 Å) N–H bond length. 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- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.19 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one Br1- atom. The H–Br bond length is 2.18 Å. O2- is bonded in a water-like geometry to two H1+ atoms. Br1- is bonded in a distorted water-like geometry to two H1+ atoms.

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-23893

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; H5BrNO; Br-H-N-O

OSTI Identifier:: 1199787

DOI:: https://doi.org/10.17188/1199787

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                    The Materials Project. Materials Data on H5BrNO by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1199787.

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                    The Materials Project. Materials Data on H5BrNO by Materials Project.  United States.  doi:https://doi.org/10.17188/1199787

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                    The Materials Project. 2017.  
"Materials Data on H5BrNO by Materials Project".  United States.  doi:https://doi.org/10.17188/1199787.  https://www.osti.gov/servlets/purl/1199787. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1199787,

  title        = {Materials Data on H5BrNO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NH5OBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NH5OBr clusters. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.06 Å) and two longer (1.07 Å) N–H bond length. 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- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.19 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one Br1- atom. The H–Br bond length is 2.18 Å. O2- is bonded in a water-like geometry to two H1+ atoms. Br1- is bonded in a distorted water-like geometry to two H1+ atoms.},

  doi          = {10.17188/1199787},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1199787

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