Materials Data on Ba4Mg(SiN3)2 by Materials Project

doi:10.17188/1350884

Title: Materials Data on Ba4Mg(SiN3)2 by Materials Project

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Abstract

Ba4Mg(SiN3)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.03 Å. Mg2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Mg–N bond lengths are 2.19 Å. Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.82 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to six Ba2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded to four Ba2+, one Mg2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing NBa4MgSi octahedra. The corner-sharing octahedra tilt angles range from 3–72°.

Authors:: The Materials Project

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

Other Number(s):: mp-1019517

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; Ba4Mg(SiN3)2; Ba-Mg-N-Si

OSTI Identifier:: 1350884

DOI:: https://doi.org/10.17188/1350884

Citation Formats


                    The Materials Project. Materials Data on Ba4Mg(SiN3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350884.

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                    The Materials Project. Materials Data on Ba4Mg(SiN3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1350884

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                    The Materials Project. 2020.  
"Materials Data on Ba4Mg(SiN3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1350884.  https://www.osti.gov/servlets/purl/1350884. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1350884,

  title        = {Materials Data on Ba4Mg(SiN3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Mg(SiN3)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.03 Å. Mg2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Mg–N bond lengths are 2.19 Å. Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.82 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to six Ba2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded to four Ba2+, one Mg2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing NBa4MgSi octahedra. The corner-sharing octahedra tilt angles range from 3–72°.},

  doi          = {10.17188/1350884},

  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/10.17188/1350884

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