Materials Data on LiNiPO4 by Materials Project

doi:10.17188/1716494

Title: Materials Data on LiNiPO4 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:: 2020-06-04

Other Number(s):: mp-867581

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-P; LiNiPO4

OSTI Identifier:: 1716494

DOI:: https://doi.org/10.17188/1716494

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                    Materials Data on LiNiPO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716494.

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                    Materials Data on LiNiPO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716494

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                    2020.  
"Materials Data on LiNiPO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716494.  https://www.osti.gov/servlets/purl/1716494. Pub date:Thu Jun 04 20:00:00 EDT 2020

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@article{osti_1716494,

  title        = {Materials Data on LiNiPO4 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          = {10.17188/1716494},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1716494

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Materials Data on LiNiPO4 by Materials Project

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LiNiPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent LiO6 octahedra. There are two shorter (2.13 Å) and four longer (2.22 Å) Li–O bond lengths. Ni2+ is bonded to four O2- atoms to form distorted NiO4 tetrahedra that share corners with six equivalent LiO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. Theremore »« less
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LiNiPO4 is Ilmenite-derived structured and crystallizes in the monoclinic P2_1 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 four NiO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two NiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms tomore »« less

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