Materials Data on BaCuN by Materials Project

doi:10.17188/1203572

Title: Materials Data on BaCuN by Materials Project

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Abstract

BaCuN crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing BaN4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.87 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.80–3.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.86 Å) and one longer (1.89 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–68°. In the second N3- site, N3- is bonded to fourmore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-20

Other Number(s):: mp-29199

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; BaCuN; Ba-Cu-N

OSTI Identifier:: 1203572

DOI:: https://doi.org/10.17188/1203572

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                    The Materials Project. Materials Data on BaCuN by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1203572.

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                    The Materials Project. Materials Data on BaCuN by Materials Project.  United States.  doi:https://doi.org/10.17188/1203572

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                    The Materials Project. 2017.  
"Materials Data on BaCuN by Materials Project".  United States.  doi:https://doi.org/10.17188/1203572.  https://www.osti.gov/servlets/purl/1203572. Pub date:Sat May 20 00:00:00 EDT 2017

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@article{osti_1203572,

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

  author       = {The Materials Project},

  abstractNote = {BaCuN crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing BaN4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.87 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.80–3.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.86 Å) and one longer (1.89 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–68°. In the second N3- site, N3- is bonded to four Ba2+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.},

  doi          = {10.17188/1203572},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1203572

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