Materials Data on Li2Ni(PO3)5 (SG:9) by Materials Project

doi:10.17188/1296470

Title: Materials Data on Li2Ni(PO3)5 (SG:9) 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:: 2016-04-21

Other Number(s):: mp-765977

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; electronic bandstructure; Li-Ni-O-P; Li2 Ni1 O15 P5

OSTI Identifier:: 1296470

DOI:: https://doi.org/10.17188/1296470

Citation Formats


                    Materials Data on Li2Ni(PO3)5 (SG:9) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1296470.

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                    Materials Data on Li2Ni(PO3)5 (SG:9) by Materials Project.  United States.  doi:https://doi.org/10.17188/1296470

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                    2016.  
"Materials Data on Li2Ni(PO3)5 (SG:9) by Materials Project".  United States.  doi:https://doi.org/10.17188/1296470.  https://www.osti.gov/servlets/purl/1296470. Pub date:Thu Apr 21 20:00:00 EDT 2016

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@article{osti_1296470,

  title        = {Materials Data on Li2Ni(PO3)5 (SG:9) 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          = {10.17188/1296470},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1296470

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Li2Ni(PO3)5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. Ni3+ is bondedmore »« less
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