Materials Data on B6H6NO6 by Materials Project

doi:10.17188/1687084

Title: Materials Data on B6H6NO6 by Materials Project

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Abstract

(HBO1)3B3NH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve borinic acid molecules and two B3NH3O3 clusters. In each B3NH3O3 cluster, there are three inequivalent B2+ sites. In the first B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.41 Å. In the second B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.38 Å. In the third B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.38 Å. N2- is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 2.68–3.07 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1204578

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; B6H6NO6; B-H-N-O

OSTI Identifier:: 1687084

DOI:: https://doi.org/10.17188/1687084

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                    The Materials Project. Materials Data on B6H6NO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1687084.

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                    The Materials Project. Materials Data on B6H6NO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687084

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                    The Materials Project. 2019.  
"Materials Data on B6H6NO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687084.  https://www.osti.gov/servlets/purl/1687084. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1687084,

  title        = {Materials Data on B6H6NO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(HBO1)3B3NH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve borinic acid molecules and two B3NH3O3 clusters. In each B3NH3O3 cluster, there are three inequivalent B2+ sites. In the first B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.41 Å. In the second B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.38 Å. In the third B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.38 Å. N2- is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 2.68–3.07 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B2+, one N2-, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B2+, one N2-, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B2+, two equivalent N2-, and one H+0.33+ atom.},

  doi          = {10.17188/1687084},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1687084

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