Materials Data on LiNiO2 by Materials Project

doi:10.17188/1672686

Title: Materials Data on LiNiO2 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:: 2020-06-03

Other Number(s):: mp-756446

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; crystal structure; Li-Ni-O; LiNiO2

OSTI Identifier:: 1672686

DOI:: https://doi.org/10.17188/1672686

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                    Materials Data on LiNiO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672686.

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                    Materials Data on LiNiO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672686

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                    2020.  
"Materials Data on LiNiO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672686.  https://www.osti.gov/servlets/purl/1672686. Pub date:Wed Jun 03 20:00:00 EDT 2020

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@article{osti_1672686,

  title        = {Materials Data on LiNiO2 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          = {10.17188/1672686},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1672686

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Materials Data on LiNiO2 by Materials Project

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LiNiO2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.01 Å. Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form OLi3Ni3 octahedra that share corners with six equivalent OLiNi3 tetrahedra, edgesmore »« less
Materials Data on LiNiO2 by Materials Project

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LiNiO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.03 Å) and two longer (2.30 Å) Li–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NiO6more »« less
Materials Data on LiNiO2 by Materials Project

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LiNiO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edgesmore »« less
Materials Data on LiNiO2 by Materials Project

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LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra,more »« less
Materials Data on LiNiO2 by Materials Project

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LiNiO2 crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one LiNiO2 ribbon oriented in the (0, 0, 1) direction. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.77 Å. Ni3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.69 Å. O2- is bonded in a linear geometry to one Li1+ and one Ni3+ atom.

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