Materials Data on Ba(C2N3)2 by Materials Project

doi:10.17188/1281628

Title: Materials Data on Ba(C2N3)2 by Materials Project

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Abstract

Ba(CN2)2(CN)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four CN clusters and one Ba(CN2)2 framework. In each CN cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the Ba(CN2)2 framework, Ba2+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–2.89 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-669448

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; Ba(C2N3)2; Ba-C-N

OSTI Identifier:: 1281628

DOI:: https://doi.org/10.17188/1281628

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                    The Materials Project. Materials Data on Ba(C2N3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281628.

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                    The Materials Project. Materials Data on Ba(C2N3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281628

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                    The Materials Project. 2020.  
"Materials Data on Ba(C2N3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281628.  https://www.osti.gov/servlets/purl/1281628. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1281628,

  title        = {Materials Data on Ba(C2N3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(CN2)2(CN)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four CN clusters and one Ba(CN2)2 framework. In each CN cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the Ba(CN2)2 framework, Ba2+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–2.89 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.37 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 (1.20 Å) and one longer (1.28 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Ba2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one N3- atom. The N–N bond length is 1.23 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N3- atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one C4+ atom.},

  doi          = {10.17188/1281628},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1281628

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