Materials Data on Na3Co(NO2)6 (SG:166) by Materials Project

doi:10.17188/1200282

Title: Materials Data on Na3Co(NO2)6 (SG:166) by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2014-11-02

Other Number(s):: mp-24869

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Co-N-Na-O; Co1 N6 Na3 O12; ICSD-39573; crystal structure

OSTI Identifier:: 1200282

DOI:: https://doi.org/10.17188/1200282

Citation Formats


                    Materials Data on Na3Co(NO2)6 (SG:166) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1200282.

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                    Materials Data on Na3Co(NO2)6 (SG:166) by Materials Project.  United States.  doi:https://doi.org/10.17188/1200282

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                    2014.  
"Materials Data on Na3Co(NO2)6 (SG:166) by Materials Project".  United States.  doi:https://doi.org/10.17188/1200282.  https://www.osti.gov/servlets/purl/1200282. Pub date:Sun Nov 02 00:00:00 EDT 2014

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@article{osti_1200282,

  title        = {Materials Data on Na3Co(NO2)6 (SG:166) by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1200282},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {11}

}

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DOI: https://doi.org/10.17188/1200282

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Materials Data on Na3Co(NO2)6 by Materials Project

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Na3Co(NO2)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three cobalt molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are six shorter (2.71 Å) and six longer (2.92 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are threemore »« less
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