Materials Data on Na5Co2As(CO4)4 (SG:15) by Materials Project

doi:10.17188/1305067

Title: Materials Data on Na5Co2As(CO4)4 (SG:15) 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

Authors:: The Materials Project

Publication Date:: 2014-07-09

Other Number(s):: mp-777426

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; As1 C4 Co2 Na5 O16; As-C-Co-Na-O; ; electronic bandstructure

OSTI Identifier:: 1305067

DOI:: https://doi.org/10.17188/1305067

Citation Formats


                    The Materials Project. Materials Data on Na5Co2As(CO4)4 (SG:15) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1305067.

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                    The Materials Project. Materials Data on Na5Co2As(CO4)4 (SG:15) by Materials Project.  United States.  doi:https://doi.org/10.17188/1305067

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                    The Materials Project. 2014.  
"Materials Data on Na5Co2As(CO4)4 (SG:15) by Materials Project".  United States.  doi:https://doi.org/10.17188/1305067.  https://www.osti.gov/servlets/purl/1305067. Pub date:Wed Jul 09 00:00:00 EDT 2014

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@article{osti_1305067,

  title        = {Materials Data on Na5Co2As(CO4)4 (SG:15) by Materials Project},

  author       = {The 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          = {10.17188/1305067},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1305067

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Na5Co2As(CO4)4 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–88°. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edgesmore »« less
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