Materials Data on Ca5(BN2)3 by Materials Project

doi:10.17188/1686800

Title: Materials Data on Ca5(BN2)3 by Materials Project

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Abstract

Ca5(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form a mixture of distorted edge, face, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ca–N bond lengths are 2.66 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form face-sharing CaN6 octahedra. All Ca–N bond lengths are 2.35 Å. B1+ is bonded in a linear geometry to two equivalent N+2.17- atoms. Both B–N bond lengths are 1.35 Å. N+2.17- is bonded in a 1-coordinate geometry to five Ca2+ and one B1+ atom.

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

Other Number(s):: mp-1213996

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Ca-N; Ca5(BN2)3; crystal structure

OSTI Identifier:: 1686800

DOI:: https://doi.org/10.17188/1686800

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                    Materials Data on Ca5(BN2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686800.

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                    Materials Data on Ca5(BN2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686800

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                    2020.  
"Materials Data on Ca5(BN2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686800.  https://www.osti.gov/servlets/purl/1686800. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1686800,

  title        = {Materials Data on Ca5(BN2)3 by Materials Project},

  
  abstractNote = {Ca5(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form a mixture of distorted edge, face, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ca–N bond lengths are 2.66 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form face-sharing CaN6 octahedra. All Ca–N bond lengths are 2.35 Å. B1+ is bonded in a linear geometry to two equivalent N+2.17- atoms. Both B–N bond lengths are 1.35 Å. N+2.17- is bonded in a 1-coordinate geometry to five Ca2+ and one B1+ atom.},

  doi          = {10.17188/1686800},

  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/10.17188/1686800

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