Materials Data on NaNiO2 by Materials Project

doi:10.17188/1719701

Title: Materials Data on NaNiO2 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:: 2020-04-24

Other Number(s):: mp-1272149

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; NaNiO2; Na-Ni-O

OSTI Identifier:: 1719701

DOI:: https://doi.org/10.17188/1719701

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                    The Materials Project. Materials Data on NaNiO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719701.

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                    The Materials Project. Materials Data on NaNiO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719701

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                    The Materials Project. 2020.  
"Materials Data on NaNiO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719701.  https://www.osti.gov/servlets/purl/1719701. Pub date:Fri Apr 24 00:00:00 EDT 2020

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@article{osti_1719701,

  title        = {Materials Data on NaNiO2 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          = {10.17188/1719701},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1719701

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Materials Data on NaNiO2 by Materials Project

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NaNiO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are four shorter (2.35 Å) and two longer (2.36 Å) Na–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edgesmore »« less
Materials Data on NaNiO2 by Materials Project

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NaNiO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Na–O bond lengths are 2.37 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedralmore »« less
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NaNiO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. All Na–O bond lengths are 2.38 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 pentagonal pyramids, edges with six equivalent NiO6 octahedra, and edges with six equivalent NaO6 pentagonalmore »« less
Materials Data on NaNiO2 by Materials Project

Dataset The Materials Project

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 NaNiO2 by Materials Project

Dataset The Materials Project

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