Materials Data on B4N2O11 by Materials Project

doi:10.17188/1707433

Title: Materials Data on B4N2O11 by Materials Project

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Abstract

(B4NO9)2N2(O2)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two oxygen molecules, and two B4NO9 clusters. In each B4NO9 cluster, there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third 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 1.36–1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.46 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1182599

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; B4N2O11; B-N-O

OSTI Identifier:: 1707433

DOI:: https://doi.org/10.17188/1707433

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                    The Materials Project. Materials Data on B4N2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707433.

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                    The Materials Project. Materials Data on B4N2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707433

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                    The Materials Project. 2020.  
"Materials Data on B4N2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707433.  https://www.osti.gov/servlets/purl/1707433. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1707433,

  title        = {Materials Data on B4N2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(B4NO9)2N2(O2)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two oxygen molecules, and two B4NO9 clusters. In each B4NO9 cluster, there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third 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 1.36–1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.46 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms.},

  doi          = {10.17188/1707433},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1707433

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