Materials Data on BaCoN by Materials Project

doi:10.17188/1262738

Title: Materials Data on BaCoN by Materials Project

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Abstract

BaCoN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.80–2.87 Å. In the second Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.83–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.02 Å. There are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) Co–N bond length. In the second Co1+ site, Co1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) Co–N bond length. In the third Co1+ site, Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.81 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-505765

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; BaCoN; Ba-Co-N

OSTI Identifier:: 1262738

DOI:: https://doi.org/10.17188/1262738

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                    The Materials Project. Materials Data on BaCoN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262738.

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                    The Materials Project. Materials Data on BaCoN by Materials Project.  United States.  doi:https://doi.org/10.17188/1262738

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                    The Materials Project. 2020.  
"Materials Data on BaCoN by Materials Project".  United States.  doi:https://doi.org/10.17188/1262738.  https://www.osti.gov/servlets/purl/1262738. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1262738,

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

  author       = {The Materials Project},

  abstractNote = {BaCoN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.80–2.87 Å. In the second Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.83–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.02 Å. There are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) Co–N bond length. In the second Co1+ site, Co1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) Co–N bond length. In the third Co1+ site, Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.81 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two Co1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Co1+ atoms. In the third N3- site, N3- is bonded to four Ba2+ and two equivalent Co1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–66°.},

  doi          = {10.17188/1262738},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1262738

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