Materials Data on MgB9N by Materials Project

doi:10.17188/1204519

Title: Materials Data on MgB9N by Materials Project

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Abstract

MgNB9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded in a 3-coordinate geometry to nine equivalent B+0.33- atoms. There are three shorter (2.53 Å) and six longer (2.81 Å) Mg–B bond lengths. There are three inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three equivalent Mg2+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.77 Å. In the second B+0.33- site, B+0.33- is bonded in a single-bond geometry to three equivalent B+0.33- and one N1+ atom. All B–B bond lengths are 1.80 Å. The B–N bond length is 1.53 Å. In the third B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to six B+0.33- atoms. Both B–B bond lengths are 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to three equivalent B+0.33- atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-30091

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; MgB9N; B-Mg-N

OSTI Identifier:: 1204519

DOI:: https://doi.org/10.17188/1204519

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                    The Materials Project. Materials Data on MgB9N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204519.

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                    The Materials Project. Materials Data on MgB9N by Materials Project.  United States.  doi:https://doi.org/10.17188/1204519

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                    The Materials Project. 2020.  
"Materials Data on MgB9N by Materials Project".  United States.  doi:https://doi.org/10.17188/1204519.  https://www.osti.gov/servlets/purl/1204519. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1204519,

  title        = {Materials Data on MgB9N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgNB9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded in a 3-coordinate geometry to nine equivalent B+0.33- atoms. There are three shorter (2.53 Å) and six longer (2.81 Å) Mg–B bond lengths. There are three inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three equivalent Mg2+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.77 Å. In the second B+0.33- site, B+0.33- is bonded in a single-bond geometry to three equivalent B+0.33- and one N1+ atom. All B–B bond lengths are 1.80 Å. The B–N bond length is 1.53 Å. In the third B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to six B+0.33- atoms. Both B–B bond lengths are 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to three equivalent B+0.33- atoms.},

  doi          = {10.17188/1204519},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204519

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