Materials Data on Ba2BN2Cl by Materials Project

doi:10.17188/1274809

Title: Materials Data on Ba2BN2Cl by Materials Project

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Abstract

Ba2BN2Cl crystallizes in the cubic I4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing BaN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 77°. There are two shorter (2.76 Å) and two longer (2.91 Å) Ba–N bond lengths. Both Ba–Cl bond lengths are 3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent Cl1- atoms. All Ba–N bond lengths are 2.76 Å. All Ba–Cl bond lengths are 3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Ba–N bond lengths are 3.03 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-568923

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; Ba2BN2Cl; B-Ba-Cl-N

OSTI Identifier:: 1274809

DOI:: https://doi.org/10.17188/1274809

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                    The Materials Project. Materials Data on Ba2BN2Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274809.

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                    The Materials Project. Materials Data on Ba2BN2Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1274809

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                    The Materials Project. 2020.  
"Materials Data on Ba2BN2Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1274809.  https://www.osti.gov/servlets/purl/1274809. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1274809,

  title        = {Materials Data on Ba2BN2Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2BN2Cl crystallizes in the cubic I4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing BaN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 77°. There are two shorter (2.76 Å) and two longer (2.91 Å) Ba–N bond lengths. Both Ba–Cl bond lengths are 3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent Cl1- atoms. All Ba–N bond lengths are 2.76 Å. All Ba–Cl bond lengths are 3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Ba–N bond lengths are 3.03 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms.},

  doi          = {10.17188/1274809},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274809

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