Materials Data on LiMnPO4 by Materials Project

doi:10.17188/1716873

Title: Materials Data on LiMnPO4 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:: 2020-06-05

Other Number(s):: mp-757345

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; Li-Mn-O-P; LiMnPO4; crystal structure

OSTI Identifier:: 1716873

DOI:: https://doi.org/10.17188/1716873

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                    Materials Data on LiMnPO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716873.

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                    Materials Data on LiMnPO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716873

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                    2020.  
"Materials Data on LiMnPO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716873.  https://www.osti.gov/servlets/purl/1716873. Pub date:Fri Jun 05 04:00:00 UTC 2020

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@article{osti_1716873,

  title        = {Materials Data on LiMnPO4 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          = {10.17188/1716873},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1716873

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Materials Data on LiMnPO4 by Materials Project

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LiMnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharingmore »« less
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