Materials Data on B5H8NO12 by Materials Project

doi:10.17188/1287374

Title: Materials Data on B5H8NO12 by Materials Project

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Abstract

(B5O6(OH)4)2N2(H2O)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight water molecules, and four B5O6(OH)4 clusters. In each B5O6(OH)4 cluster, there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-721584

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; B5H8NO12; B-H-N-O

OSTI Identifier:: 1287374

DOI:: https://doi.org/10.17188/1287374

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                    The Materials Project. Materials Data on B5H8NO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287374.

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                    The Materials Project. Materials Data on B5H8NO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287374

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                    The Materials Project. 2020.  
"Materials Data on B5H8NO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287374.  https://www.osti.gov/servlets/purl/1287374. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1287374,

  title        = {Materials Data on B5H8NO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(B5O6(OH)4)2N2(H2O)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight water molecules, and four B5O6(OH)4 clusters. In each B5O6(OH)4 cluster, there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom.},

  doi          = {10.17188/1287374},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1287374

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