Materials Data on Ba2LiAl(CN2)4 by Materials Project

doi:10.17188/1757755

Title: Materials Data on Ba2LiAl(CN2)4 by Materials Project

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Abstract

LiBa2Al(CN2)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.14 Å. There are two inequivalent Ba2+ sites. In the first 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 2.92–2.99 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 2.83–3.13 Å. Al3+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Al–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1197768

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; Ba2LiAl(CN2)4; Al-Ba-C-Li-N

OSTI Identifier:: 1757755

DOI:: https://doi.org/10.17188/1757755

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                    The Materials Project. Materials Data on Ba2LiAl(CN2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757755.

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                    The Materials Project. Materials Data on Ba2LiAl(CN2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757755

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                    The Materials Project. 2020.  
"Materials Data on Ba2LiAl(CN2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757755.  https://www.osti.gov/servlets/purl/1757755. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757755,

  title        = {Materials Data on Ba2LiAl(CN2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBa2Al(CN2)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.14 Å. There are two inequivalent Ba2+ sites. In the first 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 2.92–2.99 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 2.83–3.13 Å. Al3+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Al–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom.},

  doi          = {10.17188/1757755},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757755

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