Materials Data on Mg2BN2Cl by Materials Project

doi:10.17188/1276869

Title: Materials Data on Mg2BN2Cl by Materials Project

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Abstract

Mg2BN2Cl crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to three N3- and three equivalent Cl1- atoms. There are a spread of Mg–N bond distances ranging from 2.10–2.18 Å. There are a spread of Mg–Cl bond distances ranging from 2.59–3.03 Å. In the second Mg2+ site, Mg2+ is bonded to three N3- and two equivalent Cl1- atoms to form distorted corner-sharing MgN3Cl2 trigonal bipyramids. There are one shorter (2.05 Å) and two longer (2.09 Å) Mg–N bond lengths. There are one shorter (2.65 Å) and one longer (2.98 Å) Mg–Cl bond lengths. B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.34 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted corner and edge-sharing NMg3B tetrahedra. In the second N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form corner-sharing NMg3B tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Mg2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-581639

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; Mg2BN2Cl; B-Cl-Mg-N

OSTI Identifier:: 1276869

DOI:: https://doi.org/10.17188/1276869

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                    The Materials Project. Materials Data on Mg2BN2Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276869.

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                    The Materials Project. Materials Data on Mg2BN2Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1276869

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                    The Materials Project. 2020.  
"Materials Data on Mg2BN2Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1276869.  https://www.osti.gov/servlets/purl/1276869. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1276869,

  title        = {Materials Data on Mg2BN2Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2BN2Cl crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to three N3- and three equivalent Cl1- atoms. There are a spread of Mg–N bond distances ranging from 2.10–2.18 Å. There are a spread of Mg–Cl bond distances ranging from 2.59–3.03 Å. In the second Mg2+ site, Mg2+ is bonded to three N3- and two equivalent Cl1- atoms to form distorted corner-sharing MgN3Cl2 trigonal bipyramids. There are one shorter (2.05 Å) and two longer (2.09 Å) Mg–N bond lengths. There are one shorter (2.65 Å) and one longer (2.98 Å) Mg–Cl bond lengths. B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.34 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted corner and edge-sharing NMg3B tetrahedra. In the second N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form corner-sharing NMg3B tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Mg2+ atoms.},

  doi          = {10.17188/1276869},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276869

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