Materials Data on Ba2CaWN4 by Materials Project

doi:10.17188/1281601

Title: Materials Data on Ba2CaWN4 by Materials Project

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Abstract

Ba2CaWN4 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 2-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.91–3.22 Å. Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.82 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+, two equivalent Ca2+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-669377

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; Ba2CaWN4; Ba-Ca-N-W

OSTI Identifier:: 1281601

DOI:: https://doi.org/10.17188/1281601

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                    The Materials Project. Materials Data on Ba2CaWN4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281601.

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                    The Materials Project. Materials Data on Ba2CaWN4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281601

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                    The Materials Project. 2020.  
"Materials Data on Ba2CaWN4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281601.  https://www.osti.gov/servlets/purl/1281601. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1281601,

  title        = {Materials Data on Ba2CaWN4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2CaWN4 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 2-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.91–3.22 Å. Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.82 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+, two equivalent Ca2+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom.},

  doi          = {10.17188/1281601},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281601

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