Materials Data on Na4CrC6(N3O5)2 by Materials Project

doi:10.17188/1750987

Title: Materials Data on Na4CrC6(N3O5)2 by Materials Project

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Abstract

Cr(Na2C3N3O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chromium molecules and one Na2C3N3O5 framework. In the Na2C3N3O5 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent N+1.67- and four O2- atoms to form distorted edge-sharing NaN2O4 octahedra. There are one shorter (2.57 Å) and one longer (2.63 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two N+1.67- and four O2- atoms. There are one shorter (2.37 Å) and one longer (2.58 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.18 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.17 Å.more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1202356

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; Na4CrC6(N3O5)2; C-Cr-N-Na-O

OSTI Identifier:: 1750987

DOI:: https://doi.org/10.17188/1750987

Citation Formats


                    The Materials Project. Materials Data on Na4CrC6(N3O5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1750987.

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                    The Materials Project. Materials Data on Na4CrC6(N3O5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1750987

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                    The Materials Project. 2020.  
"Materials Data on Na4CrC6(N3O5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1750987.  https://www.osti.gov/servlets/purl/1750987. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1750987,

  title        = {Materials Data on Na4CrC6(N3O5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr(Na2C3N3O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chromium molecules and one Na2C3N3O5 framework. In the Na2C3N3O5 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent N+1.67- and four O2- atoms to form distorted edge-sharing NaN2O4 octahedra. There are one shorter (2.57 Å) and one longer (2.63 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two N+1.67- and four O2- atoms. There are one shorter (2.37 Å) and one longer (2.58 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.18 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.17 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The N–O bond length is 2.34 Å. In the second N+1.67- site, N+1.67- is bonded in a distorted trigonal planar geometry to one Na1+, one C4+, and one O2- atom. The N–O bond length is 2.13 Å. In the third N+1.67- site, N+1.67- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one N+1.67- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N+1.67- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ atoms.},

  doi          = {10.17188/1750987},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1750987

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