Materials Data on Na(CoO2)3 by Materials Project

doi:10.17188/1284507

Title: Materials Data on Na(CoO2)3 by Materials Project

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Abstract

Na(CoO2)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.50 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Co–O bond distances ranging from 1.88–2.21 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-690518

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; Na(CoO2)3; Co-Na-O

OSTI Identifier:: 1284507

DOI:: https://doi.org/10.17188/1284507

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                    The Materials Project. Materials Data on Na(CoO2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284507.

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                    The Materials Project. Materials Data on Na(CoO2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284507

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                    The Materials Project. 2020.  
"Materials Data on Na(CoO2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284507.  https://www.osti.gov/servlets/purl/1284507. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1284507,

  title        = {Materials Data on Na(CoO2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na(CoO2)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.50 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Co–O bond distances ranging from 1.88–2.21 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms.},

  doi          = {10.17188/1284507},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1284507

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Materials Data on Na(CoO2)3 by Materials Project

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Na(CoO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.75–2.21 Å. Inmore »« less
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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
Materials Data on Na(CoO2)3 by Materials Project

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Materials Data on Na(CoO2)3 by Materials Project

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Na(CoO2)3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.45 Å) and two longer (2.47 Å) Na–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There is four shorter (1.89 Å) and two longer (1.90 Å) Co–O bond length. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths aremore »« less

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