Materials Data on Li6Mn2O5F2 (SG:7) by Materials Project

doi:10.17188/1297623

Title: Materials Data on Li6Mn2O5F2 (SG:7) 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:: 2014-07-08

Other Number(s):: mp-767468

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; F-Li-Mn-O; F2 Li6 Mn2 O5

OSTI Identifier:: 1297623

DOI:: https://doi.org/10.17188/1297623

Citation Formats


                    Materials Data on Li6Mn2O5F2 (SG:7) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1297623.

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                    Materials Data on Li6Mn2O5F2 (SG:7) by Materials Project.  United States.  doi:https://doi.org/10.17188/1297623

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                    2014.  
"Materials Data on Li6Mn2O5F2 (SG:7) by Materials Project".  United States.  doi:https://doi.org/10.17188/1297623.  https://www.osti.gov/servlets/purl/1297623. Pub date:Tue Jul 08 20:00:00 EDT 2014

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@article{osti_1297623,

  title        = {Materials Data on Li6Mn2O5F2 (SG:7) 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          = {10.17188/1297623},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1297623

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Materials Data on Li6Mn2O5F2 by Materials Project

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Li6Mn2O5F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F square pyramids that share corners with three equivalent MnO4F2 octahedra, corners with five LiO4F square pyramids, a cornercorner with one LiO4F trigonal bipyramid, edges with three MnO4F2 octahedra, and edges with five LiO4F square pyramids. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. The Li–F bond length is 2.11 Å. Inmore »« less
Materials Data on Li6Mn2O5F2 by Materials Project

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Li6Mn2O5F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form LiO3F2 square pyramids that share corners with eight LiO4F square pyramids, a cornercorner with one LiO3F2 trigonal bipyramid, edges with four MnO5F octahedra, edges with three LiO5 square pyramids, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. There are one shorter (2.12 Å) and one longer (2.21 Å) Li–F bond lengths. In themore »« less
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